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CAS Num: 000094-02-0
SMILES : O=C(OCC)CC(=O)c(cccc1)c1
CHEM : Benzenepropanoic acid, -oxo-, ethyl ester
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ 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) = 1.71
Log Kow (Exper. database match) = 1.87
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 284.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00446 (Modified Grain method)
VP (Pa, 25 deg C) : 0.594 (Modified Grain method)
MP (exp database): <0 deg C
BP (exp database): 167 @ 20 mm Hg deg C
VP (exp database): 4.08E-04 mm Hg (5.44E-002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1212
log Kow used: 1.87 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3122.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.10E-008 atm-m3/mole (3.14E-003 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: 9.307E-007 atm-m3/mole (9.430E-002 Pa-m3/mole)
VP: 0.00446 mm Hg (source: MPBPVP)
WS: 1.21E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.87 (exp database)
Log Kaw used: -5.897 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.767
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9651
Biowin2 (Non-Linear Model) : 0.9967
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9141 (weeks )
Biowin4 (Primary Survey Model) : 3.7820 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7421
Biowin6 (MITI Non-Linear Model): 0.8501
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3295
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): 0.0544 Pa (0.000408 mm Hg)
Log Koa (Koawin est ): 7.767
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.51E-005
Octanol/air (Koa) model: 1.44E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00199
Mackay model : 0.00439
Octanol/air (Koa) model: 0.00115
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.6563 E-12 cm3/molecule-sec
Half-Life = 2.925 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 35.104 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00319 (Junge-Pankow, Mackay avg)
0.00115 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 48.47 L/kg (MCI method)
Log Koc: 1.685 (MCI method)
Koc : 122.9 L/kg (Kow method)
Log Koc: 2.089 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.388E-001 L/mol-sec
Kb Half-Life at pH 8: 14.890 days
Kb Half-Life at pH 7: 148.896 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.316 (BCF = 2.069 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8014 days (HL = 0.0158 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.478 (BCF = 3.005)
Log BAF Arnot-Gobas method (upper trophic) = 0.478 (BAF = 3.005)
log Kow used: 1.87 (expkow database)
Volatilization from Water:
Henry LC: 3.1E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.619E+004 hours (1091 days)
Half-Life from Model Lake : 2.858E+005 hours (1.191E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.14 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 0.504 70.2 1000
Water 23.1 360 1000
Soil 76.3 720 1000
Sediment 0.0885 3.24e+003 0
Persistence Time: 662 hr