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CAS Num: 000093-89-0
SMILES : O=C(OCC)c(cccc1)c1
CHEM : Benzoic acid, ethyl ester
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ 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) = 2.32
Log Kow (Exper. database match) = 2.64
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 215.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.197 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 26.3 (Mean VP of Antoine & Grain methods)
MP (exp database): -34 deg C
BP (exp database): 212 deg C
VP (exp database): 2.67E-01 mm Hg (3.56E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 421.5
log Kow used: 2.64 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 720 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1119 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.61E-005 atm-m3/mole (4.67E+000 Pa-m3/mole)
Group Method: 2.45E-005 atm-m3/mole (2.48E+000 Pa-m3/mole)
Exper Database: 7.33E-05 atm-m3/mole (7.43E+000 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: 9.236E-005 atm-m3/mole (9.358E+000 Pa-m3/mole)
VP: 0.197 mm Hg (source: MPBPVP)
WS: 422 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.64 (exp database)
Log Kaw used: -2.523 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.163
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9783
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0295 (weeks )
Biowin4 (Primary Survey Model) : 3.8649 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7000
Biowin6 (MITI Non-Linear Model): 0.8437
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6954
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): 35.6 Pa (0.267 mm Hg)
Log Koa (Koawin est ): 5.163
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.43E-008
Octanol/air (Koa) model: 3.57E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.04E-006
Mackay model : 6.74E-006
Octanol/air (Koa) model: 2.86E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2920 E-12 cm3/molecule-sec
Half-Life = 4.667 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 56.000 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.89E-006 (Junge-Pankow, Mackay avg)
2.86E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 122.4 L/kg (MCI method)
Log Koc: 2.088 (MCI method)
Koc : 208.8 L/kg (Kow method)
Log Koc: 2.320 (Kow method)
Experimental Log Koc: 2.3 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
Kb Half-Life at pH 8: 212.462 days
Kb Half-Life at pH 7: 5.817 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.409 (BCF = 25.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3011 days (HL = 0.05 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.133 (BCF = 13.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.133 (BAF = 13.57)
log Kow used: 2.64 (expkow database)
Volatilization from Water:
Henry LC: 7.33E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 11.04 hours
Half-Life from Model Lake : 223.2 hours (9.299 days)
Removal In Wastewater Treatment:
Total removal: 7.11 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.37 percent
Total to Air: 3.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.05 112 1000
Water 24.7 360 1000
Soil 69.1 720 1000
Sediment 0.166 3.24e+003 0
Persistence Time: 422 hr