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CAS Number: 5928-66-5
SMILES : O=C(c(cccc1)c1)C(O)c(cccc2)c2
CHEM : Ethanone, 2-hydroxy-1,2-diphenyl-, (2R)-
MOL FOR: C14 H12 O2
MOL WT : 212.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.84
Log Kow (Exper. database match) = 2.13
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 349.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.77E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.7E-005 (Modified Grain method)
MP (exp database): 137 deg C
BP (exp database): 344 deg C
VP (exp database): 1.26E-05 mm Hg (1.68E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.000161 mm Hg (25 deg C, exp database VP )
: 0.0215 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1856
log Kow used: 2.13 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 300 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 300 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3908 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Benzyl Ketones
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-007 atm-m3/mole (1.25E-002 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: 8.682E-011 atm-m3/mole (8.797E-006 Pa-m3/mole)
VP: 5.77E-007 mm Hg (source: MPBPVP)
WS: 1.86E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.13 (exp database)
Log Kaw used: -5.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.425
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0682
Biowin2 (Non-Linear Model) : 0.9860
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9116 (weeks )
Biowin4 (Primary Survey Model) : 3.6585 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4320
Biowin6 (MITI Non-Linear Model): 0.4255
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0921
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): 0.0215 Pa (0.000161 mm Hg)
Log Koa (Koawin est ): 7.425
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00014
Octanol/air (Koa) model: 6.53E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00502
Mackay model : 0.0111
Octanol/air (Koa) model: 0.000522
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.6359 E-12 cm3/molecule-sec
Half-Life = 0.919 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.031 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00804 (Junge-Pankow, Mackay avg)
0.000522 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 163.1 L/kg (MCI method)
Log Koc: 2.213 (MCI method)
Koc : 77.16 L/kg (Kow method)
Log Koc: 1.887 (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 v3.00):
Log BCF from regression-based method = 0.232 (BCF = 1.705 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5293 days (HL = 0.02956 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.758 (BCF = 5.724)
Log BAF Arnot-Gobas method (upper trophic) = 0.758 (BAF = 5.724)
log Kow used: 2.13 (expkow database)
Volatilization from Water:
Henry LC: 1.24E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6880 hours (286.7 days)
Half-Life from Model Lake : 7.518E+004 hours (3133 days)
Removal In Wastewater Treatment:
Total removal: 2.39 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.29 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.931 22.1 1000
Water 22.7 360 1000
Soil 76.2 720 1000
Sediment 0.186 3.24e+003 0
Persistence Time: 561 hr