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CAS Number: 13494-06-9
SMILES : O=C(C(=O)CC1C)C1C
CHEM : 1,2-Cyclopentanedione, 3,4-dimethyl-
MOL FOR: C7 H10 O2
MOL WT : 126.16
------------------------------ 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) = -0.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 219.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.184 (Modified Grain method)
VP (Pa, 25 deg C) : 24.6 (Modified Grain method)
Subcooled liquid VP: 0.19 mm Hg (25 deg C, Mod-Grain method)
: 25.4 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.211e+005
log Kow used: -0.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5738.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.03E-007 atm-m3/mole (2.06E-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: 2.522E-007 atm-m3/mole (2.556E-002 Pa-m3/mole)
VP: 0.184 mm Hg (source: MPBPVP)
WS: 1.21E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.12 (KowWin est)
Log Kaw used: -5.081 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.961
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6875
Biowin2 (Non-Linear Model) : 0.7716
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9204 (weeks )
Biowin4 (Primary Survey Model) : 3.6657 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3823
Biowin6 (MITI Non-Linear Model): 0.2498
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6358
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): 25.3 Pa (0.19 mm Hg)
Log Koa (Koawin est ): 4.961
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-007
Octanol/air (Koa) model: 2.24E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.28E-006
Mackay model : 9.47E-006
Octanol/air (Koa) model: 1.8E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.2792 E-12 cm3/molecule-sec
Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.032 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.88E-006 (Junge-Pankow, Mackay avg)
1.8E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 2.513 L/kg (Kow method)
Log Koc: 0.400 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2866 days (HL = 0.05169 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.024 (BCF = 0.9473)
Log BAF Arnot-Gobas method (upper trophic) = -0.024 (BAF = 0.9473)
log Kow used: -0.12 (estimated)
Volatilization from Water:
Henry LC: 2.03E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3241 hours (135 days)
Half-Life from Model Lake : 3.545E+004 hours (1477 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.16 12.1 1000
Water 44.7 360 1000
Soil 54.1 720 1000
Sediment 0.0836 3.24e+003 0
Persistence Time: 383 hr