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CAS Number: 76-93-7

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

CHEM : Benzeneacetic acid, .alpha.-hydroxy-.alpha.-phenyl-

MOL FOR: C14 H12 O3

MOL WT : 228.25

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.24

Log Kow (Exper. database match) = 2.30

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

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

Boiling Pt (deg C): 387.38 (Adapted Stein & Brown method)

Melting Pt (deg C): 140.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.26E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.01E-006 (Modified Grain method)

MP (exp database): 151 deg C

BP (exp database): 187 @ 13 mm Hg deg C

Subcooled liquid VP: 4.33E-007 mm Hg (25 deg C, Mod-Grain method)

: 5.78E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2714

log Kow used: 2.30 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1410 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5689.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Alcohols-acid

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

Bond Method : 5.57E-010 atm-m3/mole (5.64E-005 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: 2.501E-012 atm-m3/mole (2.534E-007 Pa-m3/mole)

VP: 2.26E-008 mm Hg (source: MPBPVP)

WS: 2.71E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.30 (exp database)

Log Kaw used: -7.643 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.943

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7838

Biowin2 (Non-Linear Model) : 0.9077

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8913 (weeks )

Biowin4 (Primary Survey Model) : 3.7603 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3641

Biowin6 (MITI Non-Linear Model): 0.2094

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1707

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): 5.77E-005 Pa (4.33E-007 mm Hg)

Log Koa (Koawin est ): 9.943

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

Mackay model : 0.052

Octanol/air (Koa) model: 0.00215

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.652

Mackay model : 0.806

Octanol/air (Koa) model: 0.147

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.2515 E-12 cm3/molecule-sec

Half-Life = 1.156 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.874 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.729 (Junge-Pankow, Mackay avg)

0.147 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 80.82 L/kg (MCI method)

Log Koc: 1.908 (MCI method)

Koc : 10.39 L/kg (Kow method)

Log Koc: 1.016 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7317 days (HL = 0.1855 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.207 (BCF = 16.09)

Log BAF Arnot-Gobas method (upper trophic) = 1.207 (BAF = 16.09)

log Kow used: 2.30 (expkow database)

Volatilization from Water:

Henry LC: 5.57E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.588E+006 hours (6.617E+004 days)

Half-Life from Model Lake : 1.732E+007 hours (7.218E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.64 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.54 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0385 27.7 1000

Water 20.2 360 1000

Soil 79.7 720 1000

Sediment 0.103 3.24e+003 0

Persistence Time: 730 hr

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