ChemSpider 2D Image | tetrachloroethane | C2H2Cl4

tetrachloroethane

  • Molecular FormulaC2H2Cl4
  • Average mass167.849 Da
  • Monoisotopic mass165.891068 Da
  • ChemSpider ID11911

More details:






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

0S5MKE574X
1,1,1,2-Tetrachlorethan [German] [ACD/IUPAC Name]
1,1,1,2-Tetrachloroethane [ACD/IUPAC Name]
1,1,1,2-Tétrachloroéthane [French] [ACD/IUPAC Name]
211-135-1 [EINECS]
4-01-00-00143 [Beilstein]
630-20-6 [RN]
Ethane, 1,1,1,2-tetrachloro- [ACD/Index Name]
MFCD00000807 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

02664_FLUKA [DBID]
46254_RIEDEL [DBID]
47753U_SUPELCO [DBID]
BRN 1733216 [DBID]
C14705 [DBID]
CCRIS 577 [DBID]
CHEBI:34024 [DBID]
HSDB 4148 [DBID]
NCI-C52459 [DBID]
RCRA waste no. U208 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
      Yellowish-red liquid. NIOSH KI8450000
    • Stability:

      Stable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 1500 mg kg-1, ORL-RAT LD50 780 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Gloves, safety glasses and 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 Oxford University Chemical Safety Data (No longer updated) More details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 KI8450000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KI8450000
    • Symptoms:

      Irritation eyes, skin; lassitude (weakness, exhaustion), restlessness, irregular respiration, muscle incoordination; in animals: liver changes NIOSH KI8450000
    • Target Organs:

      Eyes, skin, central nervous system, liver NIOSH KI8450000
    • Incompatibility:

      Potassium; sodium; dinitrogen tetraoxide; potassium hydroxide; nitrogen tetroxide; sodium potassium alloy; 2,4-dinitrophenyl disulfide NIOSH KI8450000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH KI8450000
    • Exposure Limits:

      NIOSH REL : Handle with caution in the workplace. See Appendix C (Chloroethanes) OSHA PEL : none NIOSH KI8450000
  • Gas Chromatography
    • Retention Index (Kovats):

      833 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 630206; 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 mainlib_290888, replib_6362, replib_107772, replib_230384, nist ri
      840 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 630206; 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
      850 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 630206; 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
      1267.53 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 630206; 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
      1276.65 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 630206; 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
      1283.29 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 630206; 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 (Normal Alkane):

      837 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 630206; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 630206; 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
      838.5 (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: 630206; 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
      835 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 630206; 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
      834 (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: 630206; 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
      843 (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: 630206; 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
      833.2 (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: 630206; 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
      869 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; CAS no: 630206; 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
      1284.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 630206; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1255 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 630206; 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):

      821.5 (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: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 630206; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      825 (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: 630206; 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
      827.2 (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: 630206; 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
      1261 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 630206; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 132.4±8.0 °C at 760 mmHg
Vapour Pressure: 10.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 35.5±15.8 °C
Index of Refraction: 1.484
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.33
ACD/KOC (pH 5.5): 700.82
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.33
ACD/KOC (pH 7.4): 700.82
Polar Surface Area: 0 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 107.1±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -70.2 deg C
    BP  (exp database):  130.5 deg C
    VP  (exp database):  1.20E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  196.8
       log Kow used: 2.93 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1070 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  545.36 mg/L
    Wat Sol (Exper. database match) =  1070.00
       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 :   1.51E-003  atm-m3/mole
   Group Method:   3.46E-004  atm-m3/mole
   Exper Database: 2.42E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -1.005  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0381
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9234  (months      )
   Biowin4 (Primary Survey Model) :   3.0497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3342
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4692
 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):  1.6E+003 Pa (12 mm Hg)
  Log Koa (Koawin est  ): 3.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-009 
       Octanol/air (Koa) model:  2.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-008 
       Mackay model           :  1.5E-007 
       Octanol/air (Koa) model:  1.69E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0245 E-12 cm3/molecule-sec
      Half-Life =   436.758 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.977E-004  L/mol-sec
  Kb Half-Life at pH 8:      73.774  years  
  Kb Half-Life at pH 7:     737.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.559 (BCF = 36.19)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.00242 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.635  hours
    Half-Life from Model Lake :      126.5  hours   (5.27 days)

 Removal In Wastewater Treatment:
    Total removal:              51.10  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.63  percent
    Total to Air:               47.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.5            1.43e+004    1000       
   Water     22.3            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.474           1.3e+004     0          
     Persistence Time: 411 hr




                    

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