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CAS Number: 87-24-1

SMILES : O=C(OCC)c(c(ccc1)C)c1

CHEM : Benzoic acid, 2-methyl-, ethyl ester

MOL FOR: C10 H12 O2

MOL WT : 164.21

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.87

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

Boiling Pt (deg C): 234.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 16.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0913 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.2 (Mean VP of Antoine & Grain methods)

MP (exp database): <-10 deg C

BP (exp database): 227 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 233.3

log Kow used: 2.87 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 364.97 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.09E-005 atm-m3/mole (5.15E+000 Pa-m3/mole)

Group Method: 2.62E-005 atm-m3/mole (2.66E+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: 8.456E-005 atm-m3/mole (8.568E+000 Pa-m3/mole)

VP: 0.0913 mm Hg (source: MPBPVP)

WS: 233 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.87 (KowWin est)

Log Kaw used: -2.682 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.552

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8982

Biowin2 (Non-Linear Model) : 0.9952

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9017 (weeks )

Biowin4 (Primary Survey Model) : 3.7713 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6915

Biowin6 (MITI Non-Linear Model): 0.8128

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2009

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): 11.4 Pa (0.0858 mm Hg)

Log Koa (Koawin est ): 5.552

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

Mackay model : 2.62E-007

Octanol/air (Koa) model: 8.75E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.47E-006

Mackay model : 2.1E-005

Octanol/air (Koa) model: 7E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.4432 E-12 cm3/molecule-sec

Half-Life = 3.106 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 37.277 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.52E-005 (Junge-Pankow, Mackay avg)

7E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 200.4 L/kg (MCI method)

Log Koc: 2.302 (MCI method)

Koc : 279.9 L/kg (Kow method)

Log Koc: 2.447 (Kow method)

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 v3.01):

Log BCF from regression-based method = 1.558 (BCF = 36.17 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8397 days (HL = 0.1447 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.519 (BCF = 33.05)

Log BAF Arnot-Gobas method (upper trophic) = 1.519 (BAF = 33.05)

log Kow used: 2.87 (estimated)

Volatilization from Water:

Henry LC: 2.62E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 29.94 hours (1.248 days)

Half-Life from Model Lake : 434.1 hours (18.09 days)

Removal In Wastewater Treatment:

Total removal: 6.06 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.57 percent

Total to Air: 1.38 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.1 74.5 1000

Water 24.8 360 1000

Soil 70.8 720 1000

Sediment 0.237 3.24e+003 0

Persistence Time: 454 hr

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