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CAS Num: 000122-27-0

SMILES : O=C(Oc(cccc1C)c1)Cc(cccc2)c2

CHEM : Benzeneacetic acid, 3-methylphenyl ester

MOL FOR: C15 H14 O2

MOL WT : 226.28

------------------------------ 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) = 3.84

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

Boiling Pt (deg C): 330.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 86.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.54E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0127 (Modified Grain method)

Subcooled liquid VP: 0.000371 mm Hg (25 deg C, Mod-Grain method)

: 0.0495 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 16.59

log Kow used: 3.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.7718 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.77E-006 atm-m3/mole (5.85E-001 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: 1.712E-006 atm-m3/mole (1.735E-001 Pa-m3/mole)

VP: 9.54E-005 mm Hg (source: MPBPVP)

WS: 16.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.84 (KowWin est)

Log Kaw used: -3.627 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.467

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0514

Biowin2 (Non-Linear Model) : 0.9989

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7116 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6181 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4424

Biowin6 (MITI Non-Linear Model): 0.4264

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1263

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): 0.0495 Pa (0.000371 mm Hg)

Log Koa (Koawin est ): 7.467

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

Mackay model : 6.06E-005

Octanol/air (Koa) model: 7.19E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00219

Mackay model : 0.00483

Octanol/air (Koa) model: 0.000575

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.9095 E-12 cm3/molecule-sec

Half-Life = 1.201 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.406 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00351 (Junge-Pankow, Mackay avg)

0.000575 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3953 L/kg (MCI method)

Log Koc: 3.597 (MCI method)

Koc : 962.8 L/kg (Kow method)

Log Koc: 2.984 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.842E+000 L/mol-sec

Kb Half-Life at pH 8: 4.355 days

Kb Half-Life at pH 7: 43.549 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.204 (BCF = 159.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8249 days (HL = 0.1496 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.770 (BCF = 58.94)

Log BAF Arnot-Gobas method (upper trophic) = 1.770 (BAF = 58.94)

log Kow used: 3.84 (estimated)

Volatilization from Water:

Henry LC: 5.77E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 154.2 hours (6.424 days)

Half-Life from Model Lake : 1808 hours (75.33 days)

Removal In Wastewater Treatment:

Total removal: 23.55 percent

Total biodegradation: 0.27 percent

Total sludge adsorption: 23.03 percent

Total to Air: 0.25 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.888 28.8 1000

Water 16.6 900 1000

Soil 78.7 1.8e+003 1000

Sediment 3.78 8.1e+003 0

Persistence Time: 1.11e+003 hr

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