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CAS Number: 57-15-8
SMILES : OC(C(CL)(CL)CL)(C)C
CHEM : 2-Propanol, 1,1,1-trichloro-2-methyl-
MOL FOR: C4 H7 CL3 O1
MOL WT : 177.46
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.09
Log Kow (Exper. database match) = 2.03
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 158.58 (Adapted Stein & Brown method)
Melting Pt (deg C): -1.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0918 (Modified Grain method)
VP (Pa, 25 deg C) : 12.2 (Modified Grain method)
MP (exp database): 97 deg C
BP (exp database): 167 deg C
Subcooled liquid VP: 0.459 mm Hg (25 deg C, Mod-Grain method)
: 61.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3385
log Kow used: 2.03 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8000 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9256 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Halo Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.75E-007 atm-m3/mole (2.79E-002 Pa-m3/mole)
Group Method: 3.97E-007 atm-m3/mole (4.02E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.332E-006 atm-m3/mole (6.416E-001 Pa-m3/mole)
VP: 0.0918 mm Hg (source: MPBPVP)
WS: 3.39E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (exp database)
Log Kaw used: -4.949 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.979
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0390
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8632 (months )
Biowin4 (Primary Survey Model) : 2.9830 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3235
Biowin6 (MITI Non-Linear Model): 0.0247
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0355
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): 61.2 Pa (0.459 mm Hg)
Log Koa (Koawin est ): 6.979
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.9E-008
Octanol/air (Koa) model: 2.34E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.77E-006
Mackay model : 3.92E-006
Octanol/air (Koa) model: 0.000187
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.1736 E-12 cm3/molecule-sec
Half-Life = 9.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 109.366 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.85E-006 (Junge-Pankow, Mackay avg)
0.000187 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.465 L/kg (MCI method)
Log Koc: 0.976 (MCI method)
Koc : 43.3 L/kg (Kow method)
Log Koc: 1.637 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.006 (BCF = 10.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3926 days (HL = 0.405 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.043 (BCF = 11.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.043 (BAF = 11.05)
log Kow used: 2.03 (expkow database)
Volatilization from Water:
Henry LC: 3.97E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1966 hours (81.91 days)
Half-Life from Model Lake : 2.156E+004 hours (898.3 days)
Removal In Wastewater Treatment:
Total removal: 2.30 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.18 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.9 219 1000
Water 41.9 1.44e+003 1000
Soil 56.1 2.88e+003 1000
Sediment 0.1 1.3e+004 0
Persistence Time: 995 hr