ChemSpider 2D Image | Aldrin | C12H8Cl6

Aldrin

  • Molecular FormulaC12H8Cl6
  • Average mass364.910 Da
  • Monoisotopic mass361.875702 Da
  • ChemSpider ID10292747
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Aldrin [BSI] [ISO]
(1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene [ACD/IUPAC Name]
(1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-Hexachlorotétracyclo[6.2.1.13,6.02,7]dodéca-4,9-diène [French] [ACD/IUPAC Name]
(1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-Hexachlortetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien [German] [ACD/IUPAC Name]
(1R,4S,4aS,5S,8R,8aR)-1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1R,4S,4aS,5S,8R,8aR)- [ACD/Index Name]
206-215-8 [EINECS]
309-00-2 [RN]
Aldin
Aldocit
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ENT 15949 [DBID]
Latka 118 [Czech] [DBID]
NA 2761 [DBID]
NA 2762 [DBID]
AI3-15949 [DBID]
Caswell No. 012 [DBID]
CCRIS 18 [DBID]
HSDB 199 [DBID]
NCI-C00044 [DBID]
NSC 8937 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to dark-brown crystalline solid with a mild chemical odor. [Note: Formerly used as an insecticide.] NIOSH IO2100000
      off-white solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Non-flammable. Incompatible with active metals, acid oxidizing agents,acid catalysts. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 39 mg kg-1, SKN-RAT LD50 98 mg kg-1, SCU-RAT LD50 62 mg kg-1, ORL-DOG LD50 65 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH IO2100000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH IO2100000
    • Symptoms:

      Headache, dizziness; nausea, vomiting, malaise (vague feeling of discomfort); myoclonic jerks of limbs; clonic, tonic convulsions; coma; hematuria (blood in the urine), azotemia; [potential occupation al carcinogen] NIOSH IO2100000
    • Target Organs:

      central nervous system, liver, kidneys, skin Cancer Site [in animals: tumors of the lungs, liver, thyroid & adrenal glands] NIOSH IO2100000
    • Incompatibility:

      Concentrated mineral acids, active metals, acid catalysts, acid oxidizing agents, phenol NIOSH IO2100000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH IO2100000
    • Exposure Limits:

      NIOSH REL : Ca TWA 0.25 mg/m 3 [skin] See Appendix A OSHA PEL : TWA 0.25 mg/m 3 [skin] NIOSH IO2100000
    • Chemical Class:

      An organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene. A proinsecticide (by epoxidation of the non-chlorinated double bond to give dieldrin ), it was widely used as an insecticide before being banned in the 1970s as a persistent organic pollutant. ChEBI CHEBI:2564
  • Gas Chromatography
    • Retention Index (Kovats):

      1953 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 34487553; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1987 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 34487553; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1950 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 34487553; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      1959 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 34487553; Active phase: OV-1; Data type: Kovats RI; Authors: Dubsky, H.; Hana, K.; Komarkova, M.; Rittich, B., Stanoveni residui chlorovanych pesticidu plynovou chromatografii, Vet. Med. (Prague), 24(3), 1979, 493-498.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1968.9 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 130C(21min) =>10C/min=> 200C (10min) =>1C/min =>232C (3min); CAS no: 34487553; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garrido Frenich, A.; Martinez Vidal, J.L.; Moreno Frias, M.; Olea-Serrano, F.; Olea, N.; Cuadros Rodriguez, L., Determination of organochlorine pesticides by GC-ECD and GC-MS-MS techniques including an evaluation of the uncertainty associated with the results, Chromatographia, 57(3/4), 2003, 213-220.) NIST Spectra nist ri
      1966.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 34487553; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      1956.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 34487553; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      1962.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 34487553; Active phase: OV-101; Carrier gas: N2; Substrate: GAs Chrom Q (80-100 mesh); Data type: Normal alkane RI; Authors: Omura, M.; Hashimoto, K.; Ohta, K.; Iio, T.; Ueda, S.; Ando, K.; Fujiu, Y.; Hiraide, H., Effective application of the relative retention time diagram for gas chromatographic analysis of pesticides, J. Agric. Food Chem., 39(12), 1991, 2200-2205.) NIST Spectra nist ri
      1951.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0.5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 34487553; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Szeto, S.Y.; Price, P.M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.) NIST Spectra nist ri
      1941 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 240 0C at 10 deg/min; 240 - 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 34487553; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.) NIST Spectra nist ri
      1943 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.13 min) ^ 30 C/min -> 150 C ^ 3 C/min -> 205 C ^ 10 C/min -> 250 C (20 min); CAS no: 34487553; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cook, J.; Engel, M.; Wylie, P.; Quimby, B., Multiresidue screening of pesticides in foods using retention time locking, GC-AED, database search, and GC/MS identification, J. AOAC Int., 82(2), 1999, 313-326., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 34487553; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 34487553; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 34487553; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1938.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 34487553; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      1990 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 34487553; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1927.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.82 m; Column type: Packed; CAS no: 34487553; Active phase: SP-2100; Carrier gas: N2; Substrate: Supelcoport; Data type: Normal alkane RI; Authors: Faas, L.F.; Moore, J.C., Determination of Pentachlorophenol in Marine Biota and Sea Water by Gas-Liquid Chromatography and High-Pressure Liquid Chromatography, J. Agric. Food Chem., 27(3), 1979, 554-557.) NIST Spectra nist ri
      1959.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 34487553; Active phase: OV-101; Carrier gas: Mixture; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Chau, A.S.Y.; Carron, J.M.; Tse, H., Confirmation of pesticide residues identity. X. Mirex, J. Ass. Offic. Anal. Chem, 61(6), 1978, 1475-1480.) NIST Spectra nist ri
      1943.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 34487553; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 34487553; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: Mansour, M.; Parlar, H., Gas chromatographic determination of several cyclodiene insecticides in the presence of polychlorinated biphenyls by photoisomerization reactions, J. Agric. Food Chem., 26(2), 1978, 483-485.) NIST Spectra nist ri
      1993 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 34487553; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      1998 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 34487553; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      1944 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 34487553; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      1954.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min=>150C=> 3C/min =>200C =>8C/min=> 280C(10min); CAS no: 34487553; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Albero, B.; Sanchez-Brunete, C.; Tadeo, J.L., Analysis of pesticides in honey by solid-phase extraction and gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5828-5835.) NIST Spectra nist ri
      1975.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min) =>15C/min =>190C(4min) => 10C/min => 290C(6min); CAS no: 34487553; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goncalves, C.; Alpendurada, M.F., Solid-phase micro-extraction-gas chromatography-(tandem) mass spectrometry as a tool for pesticide residue analysis in water samples at high sensitivity and selectivity with confirmation capabilities, J. Chromatogr. A, 1026, 2004, 239-250.) NIST Spectra nist ri
      1954.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min)=> 25C/min =>150C=> 3C/min =>200C =>8C/min=>280C(10min); CAS no: 34487553; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sanchez-Brunete, C.; Albero, B.; Tadeo, J.L., Multiresidue determination of pesticides in soil by gas chromatography-mass spectrometry detection, J. Agric. Food Chem., 52, 2004, 1445-1451.) NIST Spectra nist ri
      1941.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 34487553; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      1958.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2.5min) =>50c/min=> 140C =>5C/min =>260C (3min); CAS no: 34487553; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garrido Frenich, A.; Martinez Vidal, J.L.; Moreno Frias, M.; Olea-Serrano, F.; Olea, N.; Cuadros Rodriguez, L., Determination of organochlorine pesticides by GC-ECD and GC-MS-MS techniques including an evaluation of the uncertainty associated with the results, Chromatographia, 57(3/4), 2003, 213-220.) NIST Spectra nist ri
      1953.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57C(2min) => 40C/min=> 130C=> 5C/min=> 200C=> 7C/min=> 270C(10min); CAS no: 34487553; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Haib, J.; Hofer, I.; Renaud, J.-M., Analysis of multiple pesticide residues in tobacco using pressurized liquid extraction, automated solid-phase extraction clean-up and gas chromatography-tandem mass spectrometry, J. Chromatogr. A, 1020, 2003, 173-187.) NIST Spectra nist ri
      1955.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(3.5min)=>25C/min =>180C(10min) =>10C/min =>300C; CAS no: 34487553; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Prados-Rosales, R.C.; Luque Garcia, J.L.; Luque de Castro, M.D., Rapid analytical method for the determination of pesticide residues in sunflower seeds based on focused microwave-assisted Soxhlet extraction prior to gas chromatography-tandem mass spectrometry, J. Chromatogr. A, 993, 2003, 121-129.) NIST Spectra nist ri
      1945.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 0C (2 min) ^ 25 0C/min -> 150 0C ^ 3 0C/min -> 200 0C ^ 8 0C/min -> 280 0C (3 min); CAS no: 34487553; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Richter, P.; Sepulveda, B.; Oliva, R.; Calderon, K.; Seguel, R., Screening and determination of pesticides in soil using continuous subcritical water extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 994, 2003, 169-177.) NIST Spectra nist ri
      1955.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 34487553; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 34487553; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1952.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80 C (1 min) ^ 30 C/min -> 180 C (3 min) ^ 3 C/min -> 270 C; CAS no: 34487553; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Concha-Grana, E.; Turnes-Carou, M.I.; Muniategui-Lorenzo, S.; Lopez-Mahia, P.; Fernandez-Fernandez, E.; Prada-Rodriguez, D., Optimisation of a programmed split-splitless injector in the gas chromatographic-mass spectrometric determination of organochlorine pesticides, J. Chromatogr. A, 958, 2002, 17-24.) NIST Spectra nist ri
      1971.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.5 min) ^ 30 C/min -> 180 C ^ 10 C/min -> 275 C (15 min); CAS no: 34487553; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dabrowski, L.; Giergielewicz-Mozajska, H.; Biziuk, M.; Gaca, J.; Namiesnik, J., Some aspects of the analysis of environmental pollutants in sediments using pressurized liquid extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 957, 2002, 59-67.) NIST Spectra nist ri
      1955.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C ^ 8 0C/min -> 120 0C ^ 5 0C/min -> 260 0C ^ 10 0C -> 280 0C (10 min); CAS no: 34487553; Active phase: DB-5; Carrier gas: H2; Data type: Normal alkane RI; Authors: Xue, X.Y.; Zhang, Q.; Liang, X.M.; Oxynos, K.; Kettrup, A.; Lu, P.C., Computer-assisted automatic peak recognition and result evaluation for analysis of chlorinated hydrocarbons in environmental samples, J. Chromatogr. A, 957, 2002, 37-44.) NIST Spectra nist ri
      1952.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 34487553; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      1953.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 34487553; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      1928.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Description: 80 0C (3 min) ^ 20 0C/min -> 170 0C (7.5 min) ^ 3 0C/min -> 300 0C (7 min); CAS no: 34487553; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Looser, R.; Ballschmiter, K., Gas chromatographic separation of semivolatile organohalogen compounds on the new stationary phase Optima.delta.-3, J. Chromatogr. A, 836, 1999, 271-284.) NIST Spectra nist ri
      1990.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 34487553; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri
      1964.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 90 0C (4 min) ^ 18 0C/min -> 180 0C (1 min) ^ 0.9 0C/min -> 200 0C (1 min) ^ 1.5 0C/min -> 270 0C (15 min); CAS no: 34487553; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Najam, A.R.; Korver, M.P.; Williams, C.C.; Burse, V.W.; Needham, L.L., Analysis of a mixture of polychlorinated biphenyls and chlorinated pesticides in human serum by column fractionation and dual-column capillary gas chromatography with electron capture detection, J. AOAC Int., 82(1), 1999, 177-185.) NIST Spectra nist ri
      1959.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 29 m; Column type: Capillary; Description: 80 C (1 min) ^ 6 C/min -> 200 C (3 min) ^ 6 C/min -> 260 C (8 min); CAS no: 34487553; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Papadopoulou-Mourkidou, E.; Patsias, J.; Kotopoulou, A., Determination of pesticides in soils by gas chromatography-ion trap mass spectrometry, J. AOAC Int., 80(2), 1997, 447-454.) NIST Spectra nist ri
      1970 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 34487553; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) NIST Spectra nist ri
      1995.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 260 0C at 10 deg/min; 25 min hold at 260 0C; CAS no: 34487553; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Butz, S.; Stan, H.-J., Determination of chlorophenoxy and other acidic herbicide residues in ground water by capillary gas chromatography of their alkyl esters formed by rapid derivatization using various chloroformates, J. Chromatogr., 643, 1993, 227-238.) NIST Spectra nist ri
      1960.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 90 0C (1 min) ^ 30 0C/min -> 180 0C ^ 4 0C/min -> 270 0C (15 min); CAS no: 34487553; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Hernandez, F.; Morell, I.; Beltran, J.; Lopez, F.J., Multi-residue procedure for the analysis of pesticides in groundwater: Application to samples from the Comunidad Valenciana, Spain, Chromatographia, 37(5/6), 1993, 303-312.) NIST Spectra nist ri
      1967.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 34487553; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri
      1946.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 34487553; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri
      1949.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 80 0C (2 min) ^ 20 0C/min -> 220 0C 91 min) ^ 5 0C/min -> 280 0C (6 min); CAS no: 34487553; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: LeBel, G.L.; Williams, D.T., Determination of halogenated contaminants in human adipose tissue, J. Ass. Offic. Anal. Chem, 69(3), 1986, 451-458.) NIST Spectra nist ri
      2502 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 34487553; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
    • Retention Index (Linear):

      1925 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 34487553; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      1926 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 34487553; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      1928 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 34487553; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 34487553; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      1929 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.3 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 34487553; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      1930 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 34487553; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      1933 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.3 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 34487553; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 160 C; End T: 240 C; Start time: 1 min; CAS no: 34487553; Active phase: OV-1; Phase thickness: 0.10 um; Data type: Linear RI; Authors: de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 547, 1991, 355-365.) NIST Spectra nist ri
      1932.18 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; CAS no: 34487553; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1939.62 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: 170 C; CAS no: 34487553; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1946.47 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 170 C; CAS no: 34487553; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1948.72 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 170 C; CAS no: 34487553; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1950.51 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: 170 C; CAS no: 34487553; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1959.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 170 C; CAS no: 34487553; Active phase: SP-2100; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1961.08 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: 170 C; CAS no: 34487553; Active phase: CP Sil 5 CB; Carrier gas: H2; Data type: Linear RI; Authors: Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 21(7), 1986, 387-391.) NIST Spectra nist ri
      1940 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 34487553; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 384.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 186.1±25.3 °C
Index of Refraction: 1.659
Molar Refractivity: 77.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18100.57
ACD/KOC (pH 5.5): 38836.75
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18100.57
ACD/KOC (pH 7.4): 38836.75
Polar Surface Area: 0 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 210.7±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.75
    Log Kow (Exper. database match) =  6.50
       Exper. Ref:  DeBruijn,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-006  (Modified Grain method)
    MP  (exp database):  240 deg C
    BP  (exp database):  145 @ 2 mm Hg deg C
    VP  (exp database):  1.20E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0161 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01415
       log Kow used: 6.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.017 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023963 mg/L
    Wat Sol (Exper. database match) =  0.02
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.40E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.346E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (exp database)
  Log Kaw used:  -2.745  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.245
      Log Koa (experimental database):  8.080

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6463
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7173  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2573  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0822
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3638
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.15 Pa (0.0161 mm Hg)
  Log Koa (Exp database): 8.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  2.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.00236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5895 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.987 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.003578 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 8.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+005
      Log Koc:  5.024 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.305 (BCF = 2.018e+004)
       log Kow used: 6.50 (expkow database)

 Volatilization from Water:
    Henry LC:  4.4E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      27.37  hours   (1.14 days)
    Half-Life from Model Lake :      458.7  hours   (19.11 days)

 Removal In Wastewater Treatment:
    Total removal:              93.44  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00517         1.02         1000       
   Water     1.03            4.32e+003    1000       
   Soil      42.9            8.64e+003    1000       
   Sediment  56              3.89e+004    0          
     Persistence Time: 9.69e+003 hr




                    

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