ChemSpider 2D Image | 2,6-Dichlorophenol | C6H4Cl2O

2,6-Dichlorophenol

  • Molecular FormulaC6H4Cl2O
  • Average mass163.001 Da
  • Monoisotopic mass161.963913 Da
  • ChemSpider ID6633

More details:



Featured data source



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

2,6-Dichlorophenol [ACD/IUPAC Name]
2,6-Dichlorophénol [French] [ACD/IUPAC Name]
2,6-Dichlorphenol [German] [ACD/IUPAC Name]
87-65-0 [RN]
Phenol, 2,6-dichloro- [ACD/Index Name]
[87-65-0]
1179140-48-7 [RN]
1336-35-2 [RN]
1452-94-4 [RN]
2-((2-aminoethylamino)methyl)-4,6-dichlorophenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

35990_RIEDEL [DBID]
442325_SUPELCO [DBID]
BRN 1447806 [DBID]
c0329 [DBID]
C07096 [DBID]
CCRIS 2511 [DBID]
CHEBI:28457 [DBID]
D70201_ALDRICH [DBID]
HSDB 4240 [DBID]
MFCD00002176 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white or light purple crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents, acidchlorides, acid anhydrides. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 390 mg kg-1, ORL-MUS LD50 2120 mg kg-1, SCU-RAT LD50 1730 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20-26-36/37/39-45-57-60 Alfa Aesar A14411
      21-34-51/53 Alfa Aesar A14411
      26-36/37/39-45-61 Alfa Aesar A14411
      34-51/53 Alfa Aesar A14411
      6.1 Alfa Aesar A14411
      Danger Alfa Aesar A14411
      Danger Biosynth W-104010
      DANGER: POISON, CORROSIVE, burns eyes, skin, lungs Alfa Aesar A14411
      DANGER: POISON, CORROSIVE, irritates eyes, skin, lungs Alfa Aesar A14411
      GHS05 Biosynth W-104010
      H314 Biosynth W-104010
      H314-H411 Alfa Aesar A14411
      P280; P305+P351+P338; P310 Biosynth W-104010
      P280-P273-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar A14411
      R34 SynQuest 2601-5-26, 9138
      S22,S24/25,S26,S27,S36/37/39,S45 SynQuest 2601-5-26, 9138
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Corrosive/Store under Argon SynQuest 2601-5-26, 9138
  • Gas Chromatography
    • Retention Index (Kovats):

      1261 (estimated with error: 89) NIST Spectra mainlib_125471, replib_249780, replib_228487
      1200 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 87650; Active phase: SE-30; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 87650; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1194 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 87650; Active phase: SE-30; Data type: Kovats RI; Authors: Shakirov, L.G.; Tsypysheva, L.G.; Suleimamova, R.A.; Naimushin, A.I.; Tsypyshev, O.Yu., Gas chromatographic determination of the products of the synthesis of chlorine-substituted salicylic acids, Zh. Anal. Khim., 43, 1988, 143-146.) NIST Spectra nist ri
      1189 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 87650; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1214 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 87650; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1206 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 87650; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
      1203 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 87650; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Radecki, A.; Grzybowski, J.; Lamparczyk, H.; Nasal, A., Relationships between retention indices and substituent constants of phenols on polar stationary phases, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 2, 1979, 581-582.) NIST Spectra nist ri
      2097 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.35 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 87650; Active phase: FFAP; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 160 C; CAS no: 87650; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      2081 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 180 C; CAS no: 87650; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      2083 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 200 C; CAS no: 87650; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
    • Retention Index (Lee):

      203.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 87650; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      204.68 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 87650; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1189 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 87650; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Yu, H.; Zazhi, J., Relationship between chromatogram retention index and toxicity of chlorinated phenols and chlorinated benzenes to Guppy, J. Enviropn. Health (Chinese), 22(6), 2005, 441-444.) NIST Spectra nist ri
      1149 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 87650; Active phase: OV-101; Data type: Normal alkane RI; Authors: Messadi, D.; Ali-Mokhnache, S., Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography, Chromatographia, 37(5/6), 1993, 264-270.) NIST Spectra nist ri
      1151 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 87650; Active phase: OV-101; Data type: Normal alkane RI; Authors: Messadi, D.; Ali-Mokhnache, S., Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography, Chromatographia, 37(5/6), 1993, 264-270.) NIST Spectra nist ri
      1178 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 87650; Active phase: OV-101; Data type: Normal alkane RI; Authors: Messadi, D.; Ali-Mokhnache, S., Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography, Chromatographia, 37(5/6), 1993, 264-270.) NIST Spectra nist ri
      1179 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 87650; Active phase: OV-101; Data type: Normal alkane RI; Authors: Messadi, D.; Ali-Mokhnache, S., Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography, Chromatographia, 37(5/6), 1993, 264-270.) NIST Spectra nist ri
      1206 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 87650; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
      1168 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 87650; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1227 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 200 0C ^ 8 0C/min -> 280 0C (10 min); CAS no: 87650; Active phase: PTE-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Nakano, T.; Fujimori, K.; Takaishi, Y.; Okuno, T., GC/MS-SIM analysis of polychlorobenzenes, polychlorophenols and polychloronaphthalenes, Report of the Environmental Science Institute of Hyogo Prefecture, 24, 1992, 30-37.) NIST Spectra nist ri
      1228 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 200 0C ^ 8 0C/min -> 280 0C (10 min); CAS no: 87650; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Nakano, T.; Fujimori, K.; Takaishi, Y.; Okuno, T., GC/MS-SIM analysis of polychlorobenzenes, polychlorophenols and polychloronaphthalenes, Report of the Environmental Science Institute of Hyogo Prefecture, 24, 1992, 30-37.) NIST Spectra nist ri
    • Retention Index (Linear):

      1179 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 87650; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1190 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 87650; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1198 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 87650; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1223.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 87650; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1205 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 275 C; CAS no: 87650; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gocmen, D.; Elston, A.; Williams, T.; Parish, M.; Rouseff, R.L., Identification of medicinal off-flavours generated by Alicyclobacillus species in orange juice using GC-olfactometry and GC-MS, Lett. Appl. Microbiol., 40, 2005, 172-177.) NIST Spectra nist ri
      1213 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 275 C; CAS no: 87650; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gocmen, D.; Elston, A.; Williams, T.; Parish, M.; Rouseff, R.L., Identification of medicinal off-flavours generated by Alicyclobacillus species in orange juice using GC-olfactometry and GC-MS, Lett. Appl. Microbiol., 40, 2005, 172-177.) NIST Spectra nist ri
      1199 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 87650; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      2119 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 87650; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gocmen, D.; Elston, A.; Williams, T.; Parish, M.; Rouseff, R.L., Identification of medicinal off-flavours generated by Alicyclobacillus species in orange juice using GC-olfactometry and GC-MS, Lett. Appl. Microbiol., 40, 2005, 172-177.) NIST Spectra nist ri
      2124 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 87650; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gocmen, D.; Elston, A.; Williams, T.; Parish, M.; Rouseff, R.L., Identification of medicinal off-flavours generated by Alicyclobacillus species in orange juice using GC-olfactometry and GC-MS, Lett. Appl. Microbiol., 40, 2005, 172-177.) NIST Spectra nist ri
      2038 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 87650; Active phase: FFAP; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      2061 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 87650; Active phase: FFAP; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 219.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 94.9±15.8 °C
Index of Refraction: 1.594
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.08
ACD/KOC (pH 5.5): 830.47
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 25.86
ACD/KOC (pH 7.4): 252.46
Polar Surface Area: 20 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 111.8±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) =  2.80
    Log Kow (Exper. database match) =  2.75
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0227  (Modified Grain method)
    MP  (exp database):  68.5 deg C
    BP  (exp database):  220 deg C
    VP  (exp database):  3.30E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0889 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):  1130
       log Kow used: 2.75 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1900 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3282.1 mg/L
    Wat Sol (Exper. database match) =  1900.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-007  atm-m3/mole
   Group Method:   4.77E-007  atm-m3/mole
   Exper Database: 2.67E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.308E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (exp database)
  Log Kaw used:  -3.962  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4209
   Biowin2 (Non-Linear Model)     :   0.0810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3284
   Biowin6 (MITI Non-Linear Model):   0.1456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1740
 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):  11.9 Pa (0.0889 mm Hg)
  Log Koa (Koawin est  ): 6.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-007 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.14E-006 
       Mackay model           :  2.02E-005 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9811 E-12 cm3/molecule-sec
      Half-Life =     3.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.5
      Log Koc:  2.865 

 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 = 1.017 (BCF = 10.41)
       log Kow used: 2.75 (expkow database)

 Volatilization from Water:
    Henry LC:  2.67E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      281.3  hours   (11.72 days)
    Half-Life from Model Lake :       3175  hours   (132.3 days)

 Removal In Wastewater Treatment:
    Total removal:               4.19  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.93  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73            86.1         1000       
   Water     20.4            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.272           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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