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CAS Num: 000093-58-3
SMILES : O=C(OC)c(cccc1)c1
CHEM : Benzoic acid, methyl ester
MOL FOR: C8 H8 O2
MOL WT : 136.15
------------------------------ 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) = 1.83
Log Kow (Exper. database match) = 2.12
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 195.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -11.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.379 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 50.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -15 deg C
BP (exp database): 199 deg C
VP (exp database): 3.80E-01 mm Hg (5.07E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1344
log Kow used: 2.12 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2100 mg/L (20 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3493.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.47E-005 atm-m3/mole (3.52E+000 Pa-m3/mole)
Group Method: 1.81E-005 atm-m3/mole (1.84E+000 Pa-m3/mole)
Exper Database: 3.24E-05 atm-m3/mole (3.28E+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: 5.052E-005 atm-m3/mole (5.119E+000 Pa-m3/mole)
VP: 0.379 mm Hg (source: MPBPVP)
WS: 1.34E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.12 (exp database)
Log Kaw used: -2.878 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.998
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9850
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0605 (weeks )
Biowin4 (Primary Survey Model) : 3.8852 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6923
Biowin6 (MITI Non-Linear Model): 0.8404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6694
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): 50.7 Pa (0.38 mm Hg)
Log Koa (Koawin est ): 4.998
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.92E-008
Octanol/air (Koa) model: 2.44E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.14E-006
Mackay model : 4.74E-006
Octanol/air (Koa) model: 1.95E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.8440 E-12 cm3/molecule-sec
Half-Life = 12.672 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.44E-006 (Junge-Pankow, Mackay avg)
1.95E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 67.18 L/kg (MCI method)
Log Koc: 1.827 (MCI method)
Koc : 107.7 L/kg (Kow method)
Log Koc: 2.032 (Kow method)
Experimental Log Koc: 2.1 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.066 (BCF = 11.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4491 days (HL = 0.03555 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.796 (BCF = 6.255)
Log BAF Arnot-Gobas method (upper trophic) = 0.796 (BAF = 6.255)
log Kow used: 2.12 (expkow database)
Volatilization from Water:
Henry LC: 3.24E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 22.28 hours
Half-Life from Model Lake : 340.8 hours (14.2 days)
Removal In Wastewater Treatment:
Total removal: 4.07 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.24 percent
Total to Air: 1.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.11 304 1000
Water 27.5 360 1000
Soil 65.2 720 1000
Sediment 0.126 3.24e+003 0
Persistence Time: 434 hr