2,2,2-Trichloroethanol C2H3Cl3O structure

C2H3Cl3O structure
Molecular Formula C2H3Cl3O
Average mass 149.404 Da
Density 1.6±0.1 g/cm3
Boiling Point 152.1±35.0 °C at 760 mmHg
Flash Point 45.8±25.9 °C
Molar Refractivity 27.4±0.3 cm3
Polarizability 10.8±0.5 10-24cm3
Surface Tension 43.0±3.0 dyne/cm
Molar Volume 93.3±3.0 cm3
  • 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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