SMILES : O=C(OC(c(cccc1)c1)C(CL)(CL)CL)C
CHEM : Benzenemethanol, .alpha.-(trichloromethyl)-, acetate
CAS NUM: 000090-17-5
MOL FOR: C10 H9 CL3 O2
MOL WT : 267.54
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
MP (exp database): 86-89 deg C
Subcooled liquid VP: 0.00375 mm Hg (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 v0.99h):
Class(es) found:
Esters
Benzyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.21E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.562E-005 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 974.1
Log Koc: 2.989
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
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
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.268 (BCF = 185.2)
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: 1754 hours (73.1 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 0.692 52.6 1000
Water 12.9 1.44e+003 1000
Soil 83.8 2.88e+003 1000
Sediment 2.66 1.3e+004 0
Persistence Time: 1.8e+003 hr