ChemSpider 2D Image | G30K3QQT4J | C2Cl6

G30K3QQT4J

  • Molecular FormulaC2Cl6
  • Average mass236.739 Da
  • Monoisotopic mass233.813110 Da
  • ChemSpider ID5979

More details:






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

200-666-4 [EINECS]
67-72-1 [RN]
Ethane, 1,1,1,2,2,2-hexachloro- [ACD/Index Name]
G30K3QQT4J
Hexachlorethan [German] [ACD/IUPAC Name]
Hexachloroethane [ACD/IUPAC Name]
Hexachloroéthane [French] [ACD/IUPAC Name]
1,1,1,2,2, 2-Hexachloroethane
1,1,1,2,2,2-Hexachloroethane
1,1,1,2,2,2-Hexachloro-ethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

185442_ALDRICH [DBID]
46313_RIEDEL [DBID]
48511_SUPELCO [DBID]
AI3-00633 [DBID]
AIDS166926 [DBID]
AIDS-166926 [DBID]
BRN 1740341 [DBID]
Caswell No. 479 [DBID]
CCRIS 330 [DBID]
EPA Pesticide Chemical Code 045201 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless crystals with a camphor-like odor. NIOSH KI4025000
      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Non-combustible. May react with hot metals,strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 6000 mg kg-1, IPR-MUS LD50 4500 mg kg-1, ORL-GPG LD50 4970 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      45-51/53 Alfa Aesar L14297
      53-20-36-45-57 Alfa Aesar L14297
      9 Alfa Aesar L14297
      Danger Alfa Aesar L14297
      DANGER: Cancer risk, reproductive hazard, skin, eye irritant Alfa Aesar L14297
      H350-H411 Alfa Aesar L14297
      P281-P273-P308+P313-P391-P405-P501a Alfa Aesar L14297
      R36/37/38,R40 SynQuest 55864
      R36/37/38,R40,R50/53 SynQuest 1100-4-02
      S23,S24/25,S26,S36/37/39,S45 SynQuest 1100-4-02, 55864
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      TBC SynQuest 1100-4-02
      Xn Abblis Chemicals AB1002020
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KI4025000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH KI4025000
    • Symptoms:

      Irritation eyes, skin, mucous membrane; in animals: kidney damage; [potential occupational carcinogen] NIOSH KI4025000
    • Target Organs:

      Eyes, skin, respiratory system, kidneys Cancer Site [in animals: liver cancer] NIOSH KI4025000
    • Incompatibility:

      Alkalis; metals such as zinc, cadmium, aluminum, hot iron & mercury NIOSH KI4025000
    • 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 KI4025000
    • Exposure Limits:

      NIOSH REL : Ca TWA 1 ppm (10 mg/m 3 ) [skin] See Appendix A See Appendix C (Chloroethanes) OSHA PEL : TWA 1 ppm (10 mg/m 3 ) [skin] NIOSH KI4025000
    • Chemical Class:

      A member of the class of chloroethanes that is ethane in which all the hydrogens are replaced by chloro groups. ChEBI CHEBI:39227
  • Gas Chromatography
    • Retention Index (Kovats):

      995 (estimated with error: 72) NIST Spectra mainlib_291207, replib_228078, replib_61377
      1053 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 67721; 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
      1068 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 67721; 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
      1081 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 67721; 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
      1426.53 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 67721; 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
      1444.17 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 67721; 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
      1461.57 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 67721; 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
    • Retention Index (Lee):

      176 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 67721; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1062 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 67721; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924.) NIST Spectra nist ri
      1065.4 (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: 67721; 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
      1079.6 (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: 67721; 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
      1070 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 2 min; CAS no: 67721; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri
      1056 (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: 67721; 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
      1057.2 (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: 67721; 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.) NIST Spectra nist ri
      1046.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 67721; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1073.7 (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: 67721; 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
      1085 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 67721; 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
      1095.1 (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: 300 C; End time: 4 min; Start time: 5 min; CAS no: 67721; 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
      1064 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 67721; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
    • Retention Index (Linear):

      1058 (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: 67721; 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
      1057.8 (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: 67721; 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
      1100 (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: 67721; 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

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

Density: 1.8±0.1 g/cm3
Boiling Point: 186.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 61.3±15.8 °C
Index of Refraction: 1.533
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 805.09
ACD/KOC (pH 5.5): 4184.10
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 805.09
ACD/KOC (pH 7.4): 4184.10
Polar Surface Area: 0 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 130.0±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) =  4.03
    Log Kow (Exper. database match) =  4.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0602  (Modified Grain method)
    MP  (exp database):  187 deg C
    VP  (exp database):  2.10E-01 mm Hg at 20 deg C
    Subcooled liquid VP: 8.4 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.152
       log Kow used: 4.14 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.663 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-003  atm-m3/mole
   Group Method:   6.14E-004  atm-m3/mole
   Exper Database: 3.89E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (exp database)
  Log Kaw used:  -0.799  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.939
      Log Koa (experimental database):  4.470

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4014
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2127  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5956  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0797
 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):  1.12E+003 Pa (8.4 mm Hg)
  Log Koa (Exp database): 4.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-009 
       Octanol/air (Koa) model:  7.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.67E-008 
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  5.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.7
      Log Koc:  2.352 

 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 = 2.488 (BCF = 307.5)
       log Kow used: 4.14 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00389 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.802  hours
    Half-Life from Model Lake :      148.7  hours   (6.195 days)

 Removal In Wastewater Treatment:
    Total removal:              70.88  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    28.22  percent
    Total to Air:               42.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.92            1e+005       1000       
   Water     5.04            4.32e+003    1000       
   Soil      87.9            8.64e+003    1000       
   Sediment  3.12            3.89e+004    0          
     Persistence Time: 1.91e+003 hr




                    

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