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CAS Num: 042348-12-9
SMILES : O=C(C(O)=C(C1C)CC)C1
CHEM : 2-Cyclopenten-1-one, 3-ethyl-2-hydroxy-4-methyl-
MOL FOR: C8 H12 O2
MOL WT : 140.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 270.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000421 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0561 (Modified Grain method)
Subcooled liquid VP: 0.000861 mm Hg (25 deg C, Mod-Grain method)
: 0.115 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1112
log Kow used: 2.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27.746 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 : 6.17E-005 atm-m3/mole (6.25E+000 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: 6.983E-008 atm-m3/mole (7.076E-003 Pa-m3/mole)
VP: 0.000421 mm Hg (source: MPBPVP)
WS: 1.11E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.20 (KowWin est)
Log Kaw used: -2.598 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.798
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8464
Biowin2 (Non-Linear Model) : 0.8433
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0269 (weeks )
Biowin4 (Primary Survey Model) : 3.7527 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6564
Biowin6 (MITI Non-Linear Model): 0.7092
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3632
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): 0.115 Pa (0.000861 mm Hg)
Log Koa (Koawin est ): 4.798
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.61E-005
Octanol/air (Koa) model: 1.54E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000943
Mackay model : 0.00209
Octanol/air (Koa) model: 1.23E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.8022 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.213 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):
0.00151 (Junge-Pankow, Mackay avg)
1.23E-006 (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 : 84.36 L/kg (Kow method)
Log Koc: 1.926 (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 = 1.116 (BCF = 13.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8398 days (HL = 0.1446 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.098 (BCF = 12.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.098 (BAF = 12.53)
log Kow used: 2.20 (estimated)
Volatilization from Water:
Henry LC: 6.17E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12.44 hours
Half-Life from Model Lake : 235 hours (9.792 days)
Removal In Wastewater Treatment:
Total removal: 5.57 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.32 percent
Total to Air: 3.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.349 1.47 1000
Water 41.5 360 1000
Soil 58.1 720 1000
Sediment 0.0933 3.24e+003 0
Persistence Time: 289 hr