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CAS Num: 005764-85-2
SMILES : O=C(OCC)CC(O)c(cccc1)c1
CHEM : Benzenepropanoic acid, -hydroxy-, ethyl ester
MOL FOR: C11 H14 O3
MOL WT : 194.23
------------------------------ 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) = 1.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 297.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.87E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0105 (Modified Grain method)
Subcooled liquid VP: 0.000158 mm Hg (25 deg C, Mod-Grain method)
: 0.021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7553
log Kow used: 1.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8969.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.12E-010 atm-m3/mole (9.24E-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: 2.663E-009 atm-m3/mole (2.698E-004 Pa-m3/mole)
VP: 7.87E-005 mm Hg (source: MPBPVP)
WS: 7.55E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.52 (KowWin est)
Log Kaw used: -7.428 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.948
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1161
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0921 (weeks )
Biowin4 (Primary Survey Model) : 3.9308 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7698
Biowin6 (MITI Non-Linear Model): 0.8919
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8872
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): 0.0211 Pa (0.000158 mm Hg)
Log Koa (Koawin est ): 8.948
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000142
Octanol/air (Koa) model: 0.000218
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00512
Mackay model : 0.0113
Octanol/air (Koa) model: 0.0171
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.1355 E-12 cm3/molecule-sec
Half-Life = 0.707 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.480 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00819 (Junge-Pankow, Mackay avg)
0.0171 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.38 L/kg (MCI method)
Log Koc: 1.497 (MCI method)
Koc : 19.45 L/kg (Kow method)
Log Koc: 1.289 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec
Kb Half-Life at pH 8: 78.647 days
Kb Half-Life at pH 7: 2.153 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.417 (BCF = 2.615 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2571 days (HL = 0.005532 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.179 (BCF = 1.509)
Log BAF Arnot-Gobas method (upper trophic) = 0.179 (BAF = 1.509)
log Kow used: 1.52 (estimated)
Volatilization from Water:
Henry LC: 9.12E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.947E+005 hours (3.728E+004 days)
Half-Life from Model Lake : 9.76E+006 hours (4.067E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 0.0177 17 1000
Water 24.2 360 1000
Soil 75.7 720 1000
Sediment 0.0761 3.24e+003 0
Persistence Time: 691 hr