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CAS Num: 000099-75-2

SMILES : O=C(OC)c(ccc(c1)C)c1

CHEM : Benzoic acid, 4-methyl-, methyl 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) = 2.38

Log Kow (Exper. database match) = 2.70

Exper. Ref: SOTOMATSU,T ET AL. (1993)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 215.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 5.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.103 (Modified Grain method)

VP (Pa, 25 deg C) : 13.7 (Modified Grain method)

MP (exp database): 33.2 deg C

BP (exp database): 220 deg C

Subcooled liquid VP: 0.122 mm Hg (25 deg C, Mod-Grain method)

: 16.3 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 374.5

log Kow used: 2.70 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1149.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.83E-005 atm-m3/mole (3.88E+000 Pa-m3/mole)

Group Method: 1.94E-005 atm-m3/mole (1.97E+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: 5.435E-005 atm-m3/mole (5.507E+000 Pa-m3/mole)

VP: 0.103 mm Hg (source: MPBPVP)

WS: 375 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.70 (exp database)

Log Kaw used: -2.805 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.505

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9049

Biowin2 (Non-Linear Model) : 0.9961

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9327 (weeks )

Biowin4 (Primary Survey Model) : 3.7915 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6838

Biowin6 (MITI Non-Linear Model): 0.8090

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1749

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): 16.3 Pa (0.122 mm Hg)

Log Koa (Koawin est ): 5.505

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.84E-007

Octanol/air (Koa) model: 7.85E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.66E-006

Mackay model : 1.48E-005

Octanol/air (Koa) model: 6.28E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.9890 E-12 cm3/molecule-sec

Half-Life = 5.378 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 64.531 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.07E-005 (Junge-Pankow, Mackay avg)

6.28E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 107.8 L/kg (MCI method)

Log Koc: 2.033 (MCI method)

Koc : 225.4 L/kg (Kow method)

Log Koc: 2.353 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.031E-002 L/mol-sec

Kb Half-Life at pH 8: 1.081 years

Kb Half-Life at pH 7: 10.812 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.448 (BCF = 28.08 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8791 days (HL = 0.1321 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.414 (BCF = 25.95)

Log BAF Arnot-Gobas method (upper trophic) = 1.414 (BAF = 25.95)

log Kow used: 2.70 (expkow database)

Volatilization from Water:

Henry LC: 1.94E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 38.23 hours (1.593 days)

Half-Life from Model Lake : 519.9 hours (21.66 days)

Removal In Wastewater Treatment:

Total removal: 4.83 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.68 percent

Total to Air: 1.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.12 129 1000

Water 26.5 360 1000

Soil 68.3 720 1000

Sediment 0.163 3.24e+003 0

Persistence Time: 451 hr

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