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CAS Number: 152570-76-8
SMILES : COc1cc(cc(c1CL)OC)CO
CHEM :
MOL FOR: C9 H11 CL1 O3
MOL WT : 202.64
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.28E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00437 (Modified Grain method)
Subcooled liquid VP: 0.000113 mm Hg (25 deg C, Mod-Grain method)
: 0.015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3392
log Kow used: 1.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2726.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.64E-010 atm-m3/mole (5.71E-005 Pa-m3/mole)
Group Method: 2.62E-008 atm-m3/mole (2.66E-003 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: 2.578E-009 atm-m3/mole (2.612E-004 Pa-m3/mole)
VP: 3.28E-005 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: 1.88 (KowWin est)
Log Kaw used: -7.637 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.517
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8912
Biowin2 (Non-Linear Model) : 0.9766
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5885 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6737 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6286
Biowin6 (MITI Non-Linear Model): 0.5648
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5653
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): 0.0151 Pa (0.000113 mm Hg)
Log Koa (Koawin est ): 9.517
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000199
Octanol/air (Koa) model: 0.000807
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00714
Mackay model : 0.0157
Octanol/air (Koa) model: 0.0607
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 177.1282 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.725 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0114 (Junge-Pankow, Mackay avg)
0.0607 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.72 L/kg (MCI method)
Log Koc: 1.168 (MCI method)
Koc : 46.28 L/kg (Kow method)
Log Koc: 1.665 (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 = 0.653 (BCF = 4.498 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5235 days (HL = 3.338 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.951 (BCF = 8.933)
Log BAF Arnot-Gobas method (upper trophic) = 0.951 (BAF = 8.933)
log Kow used: 1.88 (estimated)
Volatilization from Water:
Henry LC: 2.62E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.181E+004 hours (1326 days)
Half-Life from Model Lake : 3.472E+005 hours (1.447E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.15 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0758 1.45 1000
Water 37.9 900 1000
Soil 61.9 1.8e+003 1000
Sediment 0.0989 8.1e+003 0
Persistence Time: 782 hr