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CAS Num: 000579-07-7
SMILES : O=C(c(cccc1)c1)C(=O)C
CHEM : 1,2-Propanedione, 1-phenyl-
MOL FOR: C9 H8 O2
MOL WT : 148.16
------------------------------ 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) = 1.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 246.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.118 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 15.8 (Mean VP of Antoine & Grain methods)
MP (exp database): <20 deg C
BP (exp database): 222 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8708
log Kow used: 1.11 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2600 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1500.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.91E-008 atm-m3/mole (3.96E-003 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: 2.642E-006 atm-m3/mole (2.677E-001 Pa-m3/mole)
VP: 0.118 mm Hg (source: MPBPVP)
WS: 8.71E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.11 (KowWin est)
Log Kaw used: -5.796 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.906
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8051
Biowin2 (Non-Linear Model) : 0.9373
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8938 (weeks )
Biowin4 (Primary Survey Model) : 3.6389 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3129
Biowin6 (MITI Non-Linear Model): 0.2439
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4975
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): 14.7 Pa (0.11 mm Hg)
Log Koa (Koawin est ): 6.906
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.05E-007
Octanol/air (Koa) model: 1.98E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.39E-006
Mackay model : 1.64E-005
Octanol/air (Koa) model: 0.000158
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.8795 E-12 cm3/molecule-sec
Half-Life = 5.691 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 68.292 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.19E-005 (Junge-Pankow, Mackay avg)
0.000158 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 12.04 L/kg (Kow method)
Log Koc: 1.081 (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 = 0.400 (BCF = 2.509 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0297 days (HL = 0.09339 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.290 (BCF = 1.952)
Log BAF Arnot-Gobas method (upper trophic) = 0.290 (BAF = 1.952)
log Kow used: 1.11 (estimated)
Volatilization from Water:
Henry LC: 3.91E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.823E+004 hours (759.5 days)
Half-Life from Model Lake : 1.989E+005 hours (8290 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.732 137 1000
Water 31.6 360 1000
Soil 67.6 720 1000
Sediment 0.0711 3.24e+003 0
Persistence Time: 593 hr