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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

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