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CAS Num: 000101-41-7

SMILES : O=C(OC)Cc(cccc1)c1

CHEM : Benzeneacetic acid, 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) = 2.08

Log Kow (Exper. database match) = 1.83

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): 0.157 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 20.9 (Mean VP of Antoine & Grain methods)

BP (exp database): 216.5 deg C

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

Water Solubility at 25 deg C (mg/L): 2072

log Kow used: 1.83 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 839.48 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.42E-005 atm-m3/mole (1.43E+000 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.497E-005 atm-m3/mole (1.517E+000 Pa-m3/mole)

VP: 0.157 mm Hg (source: MPBPVP)

WS: 2.07E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.83 (exp database)

Log Kaw used: -3.236 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.066

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0330

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9547 (weeks )

Biowin4 (Primary Survey Model) : 3.7964 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5949

Biowin6 (MITI Non-Linear Model): 0.7562

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5476

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): 19.3 Pa (0.145 mm Hg)

Log Koa (Koawin est ): 5.066

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

Mackay model : 1.55E-007

Octanol/air (Koa) model: 2.86E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.6E-006

Mackay model : 1.24E-005

Octanol/air (Koa) model: 2.29E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.7413 E-12 cm3/molecule-sec

Half-Life = 2.859 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 34.307 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.01E-006 (Junge-Pankow, Mackay avg)

2.29E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 120 L/kg (MCI method)

Log Koc: 2.079 (MCI method)

Koc : 74.43 L/kg (Kow method)

Log Koc: 1.872 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec

Kb Half-Life at pH 8: 37.401 days

Kb Half-Life at pH 7: 1.024 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.874 (BCF = 7.489 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7326 days (HL = 0.01851 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.493 (BCF = 3.109)

Log BAF Arnot-Gobas method (upper trophic) = 0.493 (BAF = 3.109)

log Kow used: 1.83 (expkow database)

Volatilization from Water:

Henry LC: 1.42E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 51.78 hours (2.157 days)

Half-Life from Model Lake : 667.6 hours (27.82 days)

Removal In Wastewater Treatment:

Total removal: 2.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.01 percent

Total to Air: 0.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.85 68.6 1000

Water 26.5 360 1000

Soil 69.4 720 1000

Sediment 0.175 3.24e+003 0

Persistence Time: 451 hr

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