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CAS Number: 930-60-9
SMILES : O=C1CC(=O)C=C1
CHEM : 4-CYCLOPENTENE-1,3-DIONE
MOL FOR: C5 H4 O2
MOL WT : 96.09
------------------------------ 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) = 1.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 194.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.489 (Modified Grain method)
VP (Pa, 25 deg C) : 65.2 (Modified Grain method)
MP (exp database): 37 deg C
BP (exp database): 60 @ 1 mm Hg deg C
Subcooled liquid VP: 0.628 mm Hg (25 deg C, Mod-Grain method)
: 83.7 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8853
log Kow used: 1.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24690 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.68E-009 atm-m3/mole (3.72E-004 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: 6.984E-006 atm-m3/mole (7.076E-001 Pa-m3/mole)
VP: 0.489 mm Hg (source: MPBPVP)
WS: 8.85E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.33 (KowWin est)
Log Kaw used: -6.823 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.153
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7155
Biowin2 (Non-Linear Model) : 0.6766
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9419 (weeks )
Biowin4 (Primary Survey Model) : 3.6647 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6939
Biowin6 (MITI Non-Linear Model): 0.8471
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2148
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): 83.7 Pa (0.628 mm Hg)
Log Koa (Koawin est ): 8.153
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.58E-008
Octanol/air (Koa) model: 3.49E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.29E-006
Mackay model : 2.87E-006
Octanol/air (Koa) model: 0.00279
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.0202 E-12 cm3/molecule-sec
Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.789 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
2.08E-006 (Junge-Pankow, Mackay avg)
0.00279 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.137 L/kg (MCI method)
Log Koc: 0.056 (MCI method)
Koc : 112.7 L/kg (Kow method)
Log Koc: 2.052 (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 = 0.542 (BCF = 3.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4422 days (HL = 0.03612 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.327 (BCF = 2.124)
Log BAF Arnot-Gobas method (upper trophic) = 0.327 (BAF = 2.124)
log Kow used: 1.33 (estimated)
Volatilization from Water:
Henry LC: 3.68E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.56E+005 hours (6498 days)
Half-Life from Model Lake : 1.701E+006 hours (7.089E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 0.0761 5.39 1000
Water 38.5 360 1000
Soil 61.3 720 1000
Sediment 0.0723 3.24e+003 0
Persistence Time: 549 hr