ChemSpider 2D Image | dichloroethane | C2H4Cl2

dichloroethane

  • Molecular FormulaC2H4Cl2
  • Average mass98.959 Da
  • Monoisotopic mass97.969009 Da
  • ChemSpider ID13837650

More details:






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

1,2-DCE
1,2-Dichlorethan [German] [ACD/IUPAC Name]
1,2-Dichloroethane [ACD/IUPAC Name] [Wiki]
1,2-Dichloroéthane [French] [ACD/IUPAC Name]
1,2-Ethylene dichloride
1,2-Ethylidene dichloride
107-06-2 [RN]
203-458-1 [EINECS]
55163IJI47
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

02562_FLUKA [DBID]
03521_FLUKA [DBID]
03527_FLUKA [DBID]
03530_FLUKA [DBID]
154784_ALDRICH [DBID]
270571_ALDRICH [DBID]
284505_ALDRICH [DBID]
319929_SIAL [DBID]
48509_SUPELCO [DBID]
AI3-01656 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a pleasant, chloroform-like odor. [Note: Decomposes slowly, becomes acidic & darkens in color.] NIOSH KI0525000
    • Safety:

      3 Alfa Aesar 22918, 32462, 39121, A12775, H37962
      45-11-22-36/37/38 Alfa Aesar 22918, 32462, 39121, A12775, H37962
      53-45 Alfa Aesar 22918, 32462, 39121, A12775, H37962
      Danger Alfa Aesar 22918, 32462, 39121, A12775, H37962
      DANGER: FLAMMABLE, causes cyanosis, skin and eye irritation Alfa Aesar 22918, 32462, 39121, A12775
      DANGER: FLAMMABLE, POISON, irritates skin and eyes. Alfa Aesar A12775
      H225-H350-H302-H315-H319-H335 Alfa Aesar 22918, 32462, 39121, A12775, H37962
      Harmful. Irritant. Highly flammable. SynQuest 1100-5-15, 55868
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 22918, 32462, 39121, A12775, H37962
      R11,R21/22,R36/37/38,R45,R52 SynQuest 1100-5-15, 55868
      S9,S16,S33,S36/37/39,S45,S53,S61 SynQuest 1100-5-15, 55868
      TBC SynQuest 1100-5-15
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KI0525000
    • Exposure Routes:

      inhalation, ingestion, skin absorption, skin and/or eye contact NIOSH KI0525000
    • Symptoms:

      Irritation eyes, corneal opacity; central nervous system depression; nausea, vomiting; dermatitis; liver, kidney, cardiovascular system damage; [potential occupational carcinogen] NIOSH KI0525000
    • Target Organs:

      Eyes, skin, kidneys, liver, central nervous system, cardiovascular system Cancer Site [in animals: forestomach, mammary gland & circulatory system cancer] NIOSH KI0525000
    • Incompatibility:

      Strong oxidizers & caustics; chemically-active metals such as magnesium or aluminum powder, sodium & potassium; liquid ammonia [Note: Decomposes to vinyl chloride & HCl above 1112F.] NIOSH KI0525000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH KI0525000
    • Exposure Limits:

      NIOSH REL : Ca TWA 1 ppm (4 mg/m 3 ) ST 2 ppm (8 mg/m 3 ) See Appendix A See Appendix C (Chloroethanes) OSHA PEL ?: TWA 50 ppm C 100 ppm 200 ppm [5-minute maximum peak in any 3 hours] NIOSH KI0525000
    • Chemical Class:

      A member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2. ChEBI CHEBI:27789
  • Gas Chromatography
    • Retention Index (Kovats):

      670 (estimated with error: 72) NIST Spectra mainlib_114952, replib_154981, replib_228277, replib_379181
      644.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 107062; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      645.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 0 C; CAS no: 107062; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      647.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 107062; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      648.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 10 C; CAS no: 107062; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      650.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 40 C; CAS no: 107062; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      654 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 30 C; CAS no: 107062; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      656.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 20 C; CAS no: 107062; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      629 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 107062; Active phase: CBP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003.) NIST Spectra nist ri
      632 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 107062; Active phase: OV-1; Phase thickness: 0.96 um; Data type: Kovats RI; Authors: Villalobos, R., A window diagram for key component analysis in on-line gas chromatography, J. Hi. Res. Chromatogr., 18, 1995, 343-347., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 22.6 m; Column type: Capillary; Start T: 70 C; CAS no: 107062; Active phase: OV-1; Phase thickness: 2.78 um; Data type: Kovats RI; Authors: Annino, R.; Villalobos, R., A strategy for the simplification and solution of complex chromatographic analysis problems utilizing two-dimensional mapping of retention indexes followed by computer modeling of heart cuts from serially coupled columns containing different stationary phases, J. Hi. Res. Chromatogr., 22(10), 1999, 589-593.) NIST Spectra nist ri
      630 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 107062; Active phase: DB-1; Carrier gas: He; Phase thickness: 5.0 um; Data type: Kovats RI; Authors: Dewulf, J.; Van Langenhove, H.; Everaert, M., Solid-phase microextraction of volatile organic compounds estimation of the sorption equilibrium from the Kovats index, effect of salinity and humic acids and the study of the kinetics by the development of an "agitated/static layer" model, J. Chromatogr. A, 761, 1997, 205-217.) NIST Spectra nist ri
      633 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 107062; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      638 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 107062; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      641 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 107062; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45., 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: 12 K/min; Start T: 0 C; End T: 250 C; Start time: 12 min; CAS no: 107062; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 37(3), 1989, 659-662.) NIST Spectra nist ri
      645 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 107062; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      640 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 107062; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      1072 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 107062; Active phase: CBP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003.) NIST Spectra nist ri
      1085 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.53 mm; Column length: 31.3 m; Column type: Capillary; Start T: 70 C; CAS no: 107062; Active phase: Carbowax 20M; Phase thickness: 0.54 um; Data type: Kovats RI; Authors: Annino, R.; Villalobos, R., A strategy for the simplification and solution of complex chromatographic analysis problems utilizing two-dimensional mapping of retention indexes followed by computer modeling of heart cuts from serially coupled columns containing different stationary phases, J. Hi. Res. Chromatogr., 22(10), 1999, 589-593.) NIST Spectra nist ri
      1090 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 107062; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.54 um; Data type: Kovats RI; Authors: Villalobos, R., A window diagram for key component analysis in on-line gas chromatography, J. Hi. Res. Chromatogr., 18, 1995, 343-347.) NIST Spectra nist ri
      1080 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.75 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 107062; Active phase: Supelcowax-10; Carrier gas: N2; Data type: Kovats RI; Authors: Castello, G.; Vezzani, S.; Gerbino, T., Gas chromatographic separation and automatic identification of complex mixtures of organic solvents in indrustrial wates, J. Chromatogr., 585, 1991, 273-280.) NIST Spectra nist ri
      1077.64 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 107062; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1084.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 107062; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1084.96 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 107062; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1076 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 75 C; CAS no: 107062; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Kieselgur (60-100 mesh); Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      606 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 107062; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 35(5), 2006, 374-377.) NIST Spectra nist ri
      607 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 107062; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 35(5), 2006, 374-377.) NIST Spectra nist ri
      610 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 107062; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 35(5), 2006, 374-377.) NIST Spectra nist ri
      632 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 107062; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107062; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Interpretation of Gas Chromatographic Retention Indices in estimation of Structures of Isomeric Products of Radical Chlorinating of Alkyl Arenes, Zh. Org. Khim., 37(2), 2001, 283-293, In original 283-293., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107062; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Criteria for Evaluation of Elution Order of Isomeric Organic Compounds, Zh. Phys. Khim. (Rus.), 77(1), 2003, 92-98, In original 92-98., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107062; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107062; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107062; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      623.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 107062; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      627 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 107062; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      628.9 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C(4min) =>4C/min =>130C =>25C/min =>200C(5min); CAS no: 107062; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Miermans, C.J.H.; van der Velde, L.E.; Frintrop, P.C.M., Analysis of volatile organic compounds, using the purge and trap injector coupled to a gas chromatograph/ion-trap mass spectrometer: Review of the results in Dutch surface water of the Rhine, Meuse, Northern Delta Area and Westerscheldt, over the period 1992-1997, Chemosphere, 40, 2000, 39-48.) NIST Spectra nist ri
      626.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 107062; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 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
      633 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107062; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 21(10), 1998, 565-568, In original 565-568.) NIST Spectra nist ri
      630 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 107062; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      631.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 107062; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      631 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107062; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      623 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.5 mm; Column length: 50 m; Column type: Capillary; Description: -10C (8min) =>12C/min => 26C => 3C/min => 170C (30min); CAS no: 107062; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Heydanek, M.G.; McGorrin, R.J., Gas chromatography-mass spectroscopy investigations on the flavor chemistry of oat groats, J. Agric. Food Chem., 29, 1981, 950-954.) NIST Spectra nist ri
      656.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 107062; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
      673 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; CAS no: 107062; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sorimachi, J.; Tanabe, A.; Mitobe, H.; Kuniaki, K.; Masaaki, S., Programmed temperature retention indices for volatile organic compounds on headspace GC/MS analysis, Niigata-ken Eisei Kogai Kenkyusho Nenpo, 11, 1995, 75-79.) NIST Spectra nist ri
      601 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 107062; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri
      649 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Description: 30 0C (1 min) ^ 15 0C/min -> 45 0C ^ 3 0C/min -> 120 0C; CAS no: 107062; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weller, J.-P.; Wolf, M., Massenspektroskopie und Headspace-GC, Beitr. Gerichtl. Med., 47, 1989, 525-532.) NIST Spectra nist ri
      635.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 107062; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      649.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 107062; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      586 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 107062; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri
      595 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 107062; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri
      1088 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 260 C; CAS no: 107062; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of pharmaceutical residual solvent (observation of separation), 2003.) NIST Spectra nist ri
      1093 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 107062; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003.) NIST Spectra nist ri
      1065 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 1.6 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 107062; Active phase: Carbowax 20M-TPA; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: Szymanowski, J.; Kusz, P.; Dziwinski, E.; Szewczyk, H.; Pyzalski, K., Degradation and Analysis of Polyoxyethylene Monoalkyl Ethers in the Presence of Acetyl Chloride and Ferric Chloride, J. Chromatogr., 469, 1989, 197-208., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 1.6 m; Column type: Packed; Heat rate: 5 K/min; Start T: 100 C; End T: 220 C; Start time: 1 min; CAS no: 107062; Active phase: Carbowax 20M-TPA; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: Szymanowski, J.; Kusz, P.; Dziwinski, E., Degradation and analysis of commercial polyoxyethylene glycol mono(4-alkylphenyl) ethers, J. Chromatogr., 511, 1990, 325-332.) NIST Spectra nist ri
      1051 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 107062; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      620 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 107062; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      628.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; CAS no: 107062; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromaton N-AW-DMCS; Data type: Linear RI; Authors: Zilka, L.; Matucha, M., Gas chromatographic analysis of chlorinated ethanes, J. Chromatogr., 148, 1978, 229-235.) NIST Spectra nist ri
      660 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; CAS no: 107062; Active phase: OV-101; Carrier gas: Ar; Substrate: Supelcoport; Data type: Linear RI; Authors: Zilka, L.; Matucha, M., Gas chromatographic analysis of chlorinated ethanes, J. Chromatogr., 148, 1978, 229-235.) NIST Spectra nist ri
      641 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 107062; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri
      643 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 107062; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri
      648 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 107062; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 83.5±0.0 °C at 760 mmHg
Vapour Pressure: 83.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.0±0.0 kJ/mol
Flash Point: 15.6±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.85
ACD/KOC (pH 5.5): 204.28
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.85
ACD/KOC (pH 7.4): 204.28
Polar Surface Area: 0 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 84.3±3.0 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) =  1.83
    Log Kow (Exper. database match) =  1.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  75.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35.5 deg C
    BP  (exp database):  83.5 deg C
    VP  (exp database):  7.89E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6414
       log Kow used: 1.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8600 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)
     Water Sol (Exper. database match) =  5100 mg/L ( deg C)
        Exper. Ref:  KUHN,W & SANDER,R (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3946.8 mg/L
    Wat Sol (Exper. database match) =  8600.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)
    Wat Sol (Exper. database match) =  5100.00
       Exper. Ref:  KUHN,W & SANDER,R (1981)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-002  atm-m3/mole
   Group Method:   1.94E-004  atm-m3/mole
   Exper Database: 1.18E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (exp database)
  Log Kaw used:  -1.317  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.797
      Log Koa (experimental database):  2.780

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4777
   Biowin2 (Non-Linear Model)     :   0.1089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5187
   Biowin6 (MITI Non-Linear Model):   0.3207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8587
 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):  1.05E+004 Pa (78.9 mm Hg)
  Log Koa (Exp database): 2.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-010 
       Octanol/air (Koa) model:  1.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-008 
       Mackay model           :  2.28E-008 
       Octanol/air (Koa) model:  1.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2555 E-12 cm3/molecule-sec
      Half-Life =    41.856 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.66E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.686E-007  L/mol-sec
  Kb Half-Life at pH 8: 4.687E+004  years  
  Kb Half-Life at pH 7: 4.687E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.440 (BCF = 2.752)
       log Kow used: 1.48 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00118 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.509  hours
    Half-Life from Model Lake :      99.87  hours   (4.161 days)

 Removal In Wastewater Treatment:
    Total removal:              34.04  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.36  percent
    Total to Air:               32.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37              1.04e+003    1000       
   Water     44.5            900          1000       
   Soil      18.3            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 208 hr




                    

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