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CAS Num: 000120-51-4

SMILES : O=C(OCc(cccc1)c1)c(cccc2)c2

CHEM : Benzoic acid, phenylmethyl ester

MOL FOR: C14 H12 O2

MOL WT : 212.25

------------------------------ 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) = 3.54

Log Kow (Exper. database match) = 3.97

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 317.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 70.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000555 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0741 (Modified Grain method)

MP (exp database): 21 deg C

BP (exp database): 323.5 deg C

VP (exp database): 2.24E-04 mm Hg (2.99E-002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 15.39

log Kow used: 3.97 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20.002 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.80E-006 atm-m3/mole (2.84E-001 Pa-m3/mole)

Group Method: 2.34E-007 atm-m3/mole (2.37E-002 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: 1.007E-005 atm-m3/mole (1.020E+000 Pa-m3/mole)

VP: 0.000555 mm Hg (source: MPBPVP)

WS: 15.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.97 (exp database)

Log Kaw used: -3.941 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.911

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0769

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9144 (weeks )

Biowin4 (Primary Survey Model) : 3.7803 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4509

Biowin6 (MITI Non-Linear Model): 0.4803

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4827

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0299 Pa (0.000224 mm Hg)

Log Koa (Koawin est ): 7.911

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

Mackay model : 0.0001

Octanol/air (Koa) model: 2E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00362

Mackay model : 0.00797

Octanol/air (Koa) model: 0.0016

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.9698 E-12 cm3/molecule-sec

Half-Life = 1.535 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.415 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00579 (Junge-Pankow, Mackay avg)

0.0016 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2514 L/kg (MCI method)

Log Koc: 3.400 (MCI method)

Koc : 1136 L/kg (Kow method)

Log Koc: 3.055 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec

Kb Half-Life at pH 8: 63.443 days

Kb Half-Life at pH 7: 1.737 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.286 (BCF = 193.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3563 days (HL = 0.04402 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.282 (BCF = 19.15)

Log BAF Arnot-Gobas method (upper trophic) = 1.282 (BAF = 19.15)

log Kow used: 3.97 (expkow database)

Volatilization from Water:

Henry LC: 2.34E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3647 hours (151.9 days)

Half-Life from Model Lake : 3.99E+004 hours (1663 days)

Removal In Wastewater Treatment:

Total removal: 28.72 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 28.40 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.45 36.8 1000

Water 20.8 360 1000

Soil 76.1 720 1000

Sediment 1.68 3.24e+003 0

Persistence Time: 567 hr

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