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CAS Num: 000102-16-9

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

CHEM : Benzeneacetic acid, phenylmethyl 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) = 3.79

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

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

Melting Pt (deg C): 80.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00011 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0147 (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): 18.53

log Kow used: 3.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.6454 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.14E-006 atm-m3/mole (1.16E-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: 1.767E-006 atm-m3/mole (1.791E-001 Pa-m3/mole)

VP: 0.00011 mm Hg (source: MPBPVP)

WS: 18.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.79 (KowWin est)

Log Kaw used: -4.332 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.122

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1249

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8085 (weeks )

Biowin4 (Primary Survey Model) : 3.6915 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3535

Biowin6 (MITI Non-Linear Model): 0.3524

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3609

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 ): 8.122

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

Mackay model : 6.06E-005

Octanol/air (Koa) model: 3.25E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00219

Mackay model : 0.00483

Octanol/air (Koa) model: 0.00259

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.8632 E-12 cm3/molecule-sec

Half-Life = 1.084 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.013 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00351 (Junge-Pankow, Mackay avg)

0.00259 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4490 L/kg (MCI method)

Log Koc: 3.652 (MCI method)

Koc : 903.4 L/kg (Kow method)

Log Koc: 2.956 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.784E-001 L/mol-sec

Kb Half-Life at pH 8: 11.824 days

Kb Half-Life at pH 7: 118.245 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.167 (BCF = 146.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6064 days (HL = 0.02475 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.047 (BCF = 11.14)

Log BAF Arnot-Gobas method (upper trophic) = 1.047 (BAF = 11.14)

log Kow used: 3.79 (estimated)

Volatilization from Water:

Henry LC: 1.14E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 774.1 hours (32.25 days)

Half-Life from Model Lake : 8571 hours (357.1 days)

Removal In Wastewater Treatment:

Total removal: 21.52 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 21.22 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.68 26 1000

Water 22.8 360 1000

Soil 72.4 720 1000

Sediment 3.16 3.24e+003 0

Persistence Time: 503 hr

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