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CAS Number: 5870-63-3
SMILES : CC1=C(CCC1(=O))O
CHEM : 3-hydroxy-2-methylcyclopent-2-en-1-one
MOL FOR: C6 H8 O2
MOL WT : 112.13
------------------------------ 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) = 0.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000852 (Modified Grain method)
VP (Pa, 25 deg C) : 0.114 (Modified Grain method)
MP (exp database): 106.5 deg C
Subcooled liquid VP: 0.00536 mm Hg (25 deg C, Mod-Grain method)
: 0.714 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.167e+004
log Kow used: 0.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4978.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.21E-009 atm-m3/mole (8.32E-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: 2.433E-009 atm-m3/mole (2.465E-004 Pa-m3/mole)
VP: 0.000852 mm Hg (source: MPBPVP)
WS: 5.17E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.37 (KowWin est)
Log Kaw used: -6.474 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.844
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8597
Biowin2 (Non-Linear Model) : 0.8891
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0889 (weeks )
Biowin4 (Primary Survey Model) : 3.7932 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6973
Biowin6 (MITI Non-Linear Model): 0.8346
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2574
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): 0.715 Pa (0.00536 mm Hg)
Log Koa (Koawin est ): 6.844
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.2E-006
Octanol/air (Koa) model: 1.71E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000152
Mackay model : 0.000336
Octanol/air (Koa) model: 0.000137
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.1587 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.256 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.000244 (Junge-Pankow, Mackay avg)
0.000137 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.229 L/kg (MCI method)
Log Koc: 0.090 (MCI method)
Koc : 8.202 L/kg (Kow method)
Log Koc: 0.914 (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) = -1.5148 days (HL = 0.03056 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.013 (BCF = 1.03)
Log BAF Arnot-Gobas method (upper trophic) = 0.013 (BAF = 1.03)
log Kow used: 0.37 (estimated)
Volatilization from Water:
Henry LC: 8.21E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.552E+004 hours (3146 days)
Half-Life from Model Lake : 8.239E+005 hours (3.433E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0982 1.5 1000
Water 41.6 360 1000
Soil 58.2 720 1000
Sediment 0.0783 3.24e+003 0
Persistence Time: 446 hr