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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 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)


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

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