ChemSpider 2D Image | 2,2,2-Trichloroethanol | C2H3Cl3O

2,2,2-Trichloroethanol

  • Molecular FormulaC2H3Cl3O
  • Average mass149.404 Da
  • Monoisotopic mass147.924942 Da
  • ChemSpider ID7961

More details:






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

115-20-8 [RN]
2,2,2-Trichlorethanol [German] [ACD/IUPAC Name]
2,2,2-Trichloroethanol [ACD/IUPAC Name]
2,2,2-Trichloroéthanol [French] [ACD/IUPAC Name]
Ethanol, 2,2,2-trichloro- [ACD/Index Name]
(Hydroxymethyl)trichloromethane
[115-20-8]
2, 2,2-Trichloroethanol
2,2,2-trichloro-1-ethanol
More...

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

36940_RIEDEL [DBID]
91120_FLUKA [DBID]
BRN 1697495 [DBID]
c0015 [DBID]
C07490 [DBID]
CCRIS 6763 [DBID]
CHEBI:28094 [DBID]
MFCD00004677 [DBID]
NSC 66407 [DBID]
NSC66407 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      850 (estimated with error: 89) NIST Spectra mainlib_118827, replib_4574, replib_230383
      860 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 115208; 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
      862 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 115208; 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
    • Retention Index (Normal Alkane):

      858 (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: 115208; 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
      821 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 115208; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      834 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 115208; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      836 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 115208; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      841 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 115208; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      850 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 115208; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      875 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 115208; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      857 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 115208; 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
      877 (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: 115208; 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
      1693 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 115208; Active phase: OV-351; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1698 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 115208; Active phase: OV-351; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1704 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 115208; Active phase: OV-351; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1707 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 115208; Active phase: OV-351; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1713 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 115208; Active phase: OV-351; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1691 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 115208; 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):

      838 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 115208; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      843 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 115208; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      854 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 115208; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1701 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 115208; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1708 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 115208; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) NIST Spectra nist ri
      1721 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 115208; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXIX. .omega.-Chloroethanols on low-polarity (SE-30) and polar (OV-351) capillary columns, J. Chromatogr., 324, 1985, 181-191.) 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: 152.1±35.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.3±6.0 kJ/mol
Flash Point: 45.8±25.9 °C
Index of Refraction: 1.499
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.39
ACD/KOC (pH 5.5): 172.87
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.39
ACD/KOC (pH 7.4): 172.87
Polar Surface Area: 20 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 93.3±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) =  1.21
    Log Kow (Exper. database match) =  1.42
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  19 deg C
    BP  (exp database):  152 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.514e+004
       log Kow used: 1.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.33e+004 mg/L (25 deg C)
        Exper. Ref:  LANDE,SS ET AL (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37546 mg/L
    Wat Sol (Exper. database match) =  83300.00
       Exper. Ref:  LANDE,SS ET AL (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-007  atm-m3/mole
   Group Method:   1.86E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (exp database)
  Log Kaw used:  -5.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3170
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5491
   Biowin6 (MITI Non-Linear Model):   0.1333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6166
 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):  144 Pa (1.08 mm Hg)
  Log Koa (Koawin est  ): 6.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-008 
       Octanol/air (Koa) model:  1.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-007 
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  8.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3656 E-12 cm3/molecule-sec
      Half-Life =    29.259 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.923
      Log Koc:  0.466 

 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 = 0.393 (BCF = 2.474)
       log Kow used: 1.42 (expkow database)

 Volatilization from Water:
    Henry LC:  1.86E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3849  hours   (160.4 days)
    Half-Life from Model Lake : 4.209E+004  hours   (1754 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            1.05e+003    1000       
   Water     37              900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0898          8.1e+003     0          
     Persistence Time: 944 hr




                    

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