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CAS Num: 000094-47-3

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

CHEM : Benzoic acid, 2-phenylethyl 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) = 4.03

Log Kow (Exper. database match) = 4.01

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

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): 11.99

log Kow used: 4.01 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.1923 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.72E-006 atm-m3/mole (3.77E-001 Pa-m3/mole)

Group Method: 5.11E-007 atm-m3/mole (5.18E-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: 2.732E-006 atm-m3/mole (2.768E-001 Pa-m3/mole)

VP: 0.00011 mm Hg (source: MPBPVP)

WS: 12 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.01 (exp database)

Log Kaw used: -3.818 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.828

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) : 0.4586

Biowin6 (MITI Non-Linear Model): 0.4865

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3942

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 ): 7.828

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

Mackay model : 6.06E-005

Octanol/air (Koa) model: 1.65E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00219

Mackay model : 0.00483

Octanol/air (Koa) model: 0.00132

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.4623 E-12 cm3/molecule-sec

Half-Life = 1.264 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.167 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00351 (Junge-Pankow, Mackay avg)

0.00132 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4581 L/kg (MCI method)

Log Koc: 3.661 (MCI method)

Koc : 1196 L/kg (Kow method)

Log Koc: 3.078 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.656E-002 L/mol-sec

Kb Half-Life at pH 8: 172.299 days

Kb Half-Life at pH 7: 4.717 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.313 (BCF = 205.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1777 days (HL = 0.06641 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.451 (BCF = 28.26)

Log BAF Arnot-Gobas method (upper trophic) = 1.451 (BAF = 28.26)

log Kow used: 4.01 (expkow database)

Volatilization from Water:

Henry LC: 5.11E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1725 hours (71.88 days)

Half-Life from Model Lake : 1.894E+004 hours (789.4 days)

Removal In Wastewater Treatment:

Total removal: 30.54 percent

Total biodegradation: 0.32 percent

Total sludge adsorption: 30.19 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.64 30.3 1000

Water 21.9 360 1000

Soil 73.4 720 1000

Sediment 3.09 3.24e+003 0

Persistence Time: 529 hr

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