SMILES : CCOC(=O)C(Cc1ccccc1)C(=O)C
CHEM : Benzenepropanoic acid, _-acetyl-,ethyl ester
CAS NUM: 000620-79-1
MOL FOR: C13 H16 O3
MOL WT : 220.27
------------------------------ 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) = 1.92
Log Kow (Exper. database match) = 2.52
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 305.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00287 (Modified Grain method)
BP (exp database): 276 deg C
VP (exp database): 1.24E-03 mm Hg at 25 deg C
Subcooled liquid VP: 0.00313 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 241.7
log Kow used: 2.52 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 575.73 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.68E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.441E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.52 (exp database)
Log Kaw used: -6.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.683
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0065
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7773 (weeks )
Biowin4 (Primary Survey Model) : 3.6730 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5033
Biowin6 (MITI Non-Linear Model): 0.5722
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0637
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): 0.417 Pa (0.00313 mm Hg)
Log Koa (Koawin est ): 8.683
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.19E-006
Octanol/air (Koa) model: 0.000118
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00026
Mackay model : 0.000575
Octanol/air (Koa) model: 0.00938
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.8061 E-12 cm3/molecule-sec
Half-Life = 0.990 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.878 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000417 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 135.8
Log Koc: 2.133
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec
Kb Half-Life at pH 8: 183.520 days
Kb Half-Life at pH 7: 5.024 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.240 (BCF = 17.39)
log Kow used: 2.52 (expkow database)
Volatilization from Water:
Henry LC: 1.68E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.759E+004 hours (3233 days)
Half-Life from Model Lake : 5.644E+005 hours (2.352E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.16 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.05 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 0.257 23.8 1000
Water 19.7 360 1000
Soil 79.9 720 1000
Sediment 0.142 3.24e+003 0
Persistence Time: 691 hr