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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