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CAS Number: 5870-62-2
SMILES : C1CC(=O)C=C1O
CHEM : 3-hydroxycyclopent-2-en-1-one
MOL FOR: C5 H6 O2
MOL WT : 98.10
------------------------------ 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) = -0.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0162 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.16 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.678e+005
log Kow used: -0.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9127.8 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 : 5.24E-009 atm-m3/mole (5.31E-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: 1.246E-008 atm-m3/mole (1.263E-003 Pa-m3/mole)
VP: 0.0162 mm Hg (source: MPBPVP)
WS: 1.68E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.18 (KowWin est)
Log Kaw used: -6.669 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.489
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8664
Biowin2 (Non-Linear Model) : 0.9072
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1199 (weeks )
Biowin4 (Primary Survey Model) : 3.8134 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7448
Biowin6 (MITI Non-Linear Model): 0.8842
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2634
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): 2 Pa (0.015 mm Hg)
Log Koa (Koawin est ): 6.489
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.5E-006
Octanol/air (Koa) model: 7.57E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.42E-005
Mackay model : 0.00012
Octanol/air (Koa) model: 6.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 81.2327 E-12 cm3/molecule-sec
Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.580 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
8.71E-005 (Junge-Pankow, Mackay avg)
6.05E-005 (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 : 4.071 L/kg (Kow method)
Log Koc: 0.610 (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) = -1.7933 days (HL = 0.01609 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9208)
Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9208)
log Kow used: -0.18 (estimated)
Volatilization from Water:
Henry LC: 5.24E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.107E+005 hours (4611 days)
Half-Life from Model Lake : 1.207E+006 hours (5.031E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 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 0.0918 2.8 1000
Water 39.9 360 1000
Soil 60 720 1000
Sediment 0.0746 3.24e+003 0
Persistence Time: 505 hr