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CAS Num: 000090-17-5
SMILES : O=C(OC(c(cccc1)c1)C(CL)(CL)CL)C
CHEM : Benzenemethanol, .alpha.-(trichloromethyl)-, acetate
MOL FOR: C10 H9 CL3 O2
MOL WT : 267.54
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 287.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000976 (Modified Grain method)
VP (Pa, 25 deg C) : 0.13 (Modified Grain method)
MP (exp database): 86-89 deg C
Subcooled liquid VP: 0.00375 mm Hg (25 deg C, Mod-Grain method)
: 0.5 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.645
log Kow used: 3.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.623 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.21E-007 atm-m3/mole (8.32E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.562E-005 atm-m3/mole (3.609E+000 Pa-m3/mole)
VP: 0.000976 mm Hg (source: MPBPVP)
WS: 9.64 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.85 (KowWin est)
Log Kaw used: -4.474 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.324
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4043
Biowin2 (Non-Linear Model) : 0.1003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0385 (months )
Biowin4 (Primary Survey Model) : 3.2403 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3626
Biowin6 (MITI Non-Linear Model): 0.0327
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3243
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): 0.5 Pa (0.00375 mm Hg)
Log Koa (Koawin est ): 8.324
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6E-006
Octanol/air (Koa) model: 5.18E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000217
Mackay model : 0.00048
Octanol/air (Koa) model: 0.00412
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.8823 E-12 cm3/molecule-sec
Half-Life = 2.191 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.289 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000348 (Junge-Pankow, Mackay avg)
0.00412 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 803.3 L/kg (MCI method)
Log Koc: 2.905 (MCI method)
Koc : 975.1 L/kg (Kow method)
Log Koc: 2.989 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.163E-002 L/mol-sec
Kb Half-Life at pH 8: 130.161 days
Kb Half-Life at pH 7: 3.564 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.210 (BCF = 162.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9321 days (HL = 0.1169 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.673 (BCF = 47.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.673 (BAF = 47.11)
log Kow used: 3.85 (estimated)
Volatilization from Water:
Henry LC: 8.21E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1168 hours (48.67 days)
Half-Life from Model Lake : 1.288E+004 hours (536.7 days)
Removal In Wastewater Treatment:
Total removal: 23.75 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.44 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.734 52.6 1000
Water 14.1 1.44e+003 1000
Soil 84.4 2.88e+003 1000
Sediment 0.721 1.3e+004 0
Persistence Time: 1.71e+003 hr