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CAS Number: 51019-43-3
SMILES : OC(=O)C(OC(=O)C)c1ccccc1
CHEM : Benzeneacetic acid, alpha-(acetyloxy)-, (R)-
MOL FOR: C10 H10 O4
MOL WT : 194.19
------------------------------ 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) = 1.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000126 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0167 (Modified Grain method)
MP (exp database): 97.0 deg C
Subcooled liquid VP: 0.000627 mm Hg (25 deg C, Mod-Grain method)
: 0.0836 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9728
log Kow used: 1.26 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.14e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16784 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.45E-010 atm-m3/mole (7.55E-005 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: 3.309E-009 atm-m3/mole (3.353E-004 Pa-m3/mole)
VP: 0.000126 mm Hg (source: MPBPVP)
WS: 9.73E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.26 (KowWin est)
Log Kaw used: -7.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.776
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0301
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2969 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1870 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6911
Biowin6 (MITI Non-Linear Model): 0.7995
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8893
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0836 Pa (0.000627 mm Hg)
Log Koa (Koawin est ): 8.776
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.59E-005
Octanol/air (Koa) model: 0.000147
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00129
Mackay model : 0.00286
Octanol/air (Koa) model: 0.0116
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.5161 E-12 cm3/molecule-sec
Half-Life = 1.423 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.077 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00208 (Junge-Pankow, Mackay avg)
0.0116 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.28 L/kg (MCI method)
Log Koc: 1.123 (MCI method)
Koc : 6.125 L/kg (Kow method)
Log Koc: 0.787 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9444 days (HL = 0.01137 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.157 (BCF = 1.436)
Log BAF Arnot-Gobas method (upper trophic) = 0.157 (BAF = 1.436)
log Kow used: 1.26 (estimated)
Volatilization from Water:
Henry LC: 7.45E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.095E+006 hours (4.563E+004 days)
Half-Life from Model Lake : 1.195E+007 hours (4.978E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 0.0241 34.2 1000
Water 27 208 1000
Soil 72.9 416 1000
Sediment 0.0602 1.87e+003 0
Persistence Time: 418 hr