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CAS Number: 3859-39-0
SMILES : O=C(CC1)C(C1(=O))C(=O)C
CHEM : 1,3-CYCLOPENTANEDIONE, 2-ACETYL-
MOL FOR: C7 H8 O3
MOL WT : 140.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 259.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0138 (Modified Grain method)
VP (Pa, 25 deg C) : 1.83 (Modified Grain method)
Subcooled liquid VP: 0.0268 mm Hg (25 deg C, Mod-Grain method)
: 3.57 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.441e+004
log Kow used: 0.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.89E-012 atm-m3/mole (1.00E-006 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: 1.766E-007 atm-m3/mole (1.789E-002 Pa-m3/mole)
VP: 0.0138 mm Hg (source: MPBPVP)
WS: 1.44E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.89 (KowWin est)
Log Kaw used: -9.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.283
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7013
Biowin2 (Non-Linear Model) : 0.4157
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8220 (weeks )
Biowin4 (Primary Survey Model) : 3.5789 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7008
Biowin6 (MITI Non-Linear Model): 0.7930
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6197
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.57 Pa (0.0268 mm Hg)
Log Koa (Koawin est ): 10.283
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.4E-007
Octanol/air (Koa) model: 0.00471
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.03E-005
Mackay model : 6.72E-005
Octanol/air (Koa) model: 0.274
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.1227 E-12 cm3/molecule-sec
Half-Life = 2.594 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 31.133 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.87E-005 (Junge-Pankow, Mackay avg)
0.274 (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 : 64.35 L/kg (Kow method)
Log Koc: 1.809 (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) = -1.7116 days (HL = 0.01943 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.095 (BCF = 1.244)
Log BAF Arnot-Gobas method (upper trophic) = 0.095 (BAF = 1.244)
log Kow used: 0.89 (estimated)
Volatilization from Water:
Henry LC: 9.89E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.008E+007 hours (2.92E+006 days)
Half-Life from Model Lake : 7.645E+008 hours (3.185E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.000211 62.3 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr