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CAS Number: 932-66-1
SMILES : C(CCC1)=C(C1)C(=O)C
CHEM : ETHANONE, 1-(1-CYCLOHEXEN-1-YL)-
MOL FOR: C8 H12 O1
MOL WT : 124.18
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 180.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.156 (Modified Grain method)
VP (Pa, 25 deg C) : 20.8 (Modified Grain method)
MP (exp database): 73 deg C
BP (exp database): 201.5 deg C
Subcooled liquid VP: 0.443 mm Hg (25 deg C, Mod-Grain method)
: 59.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1188
log Kow used: 2.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1201.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.99E-005 atm-m3/mole (5.05E+000 Pa-m3/mole)
Group Method: 2.81E-005 atm-m3/mole (2.85E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.146E-005 atm-m3/mole (2.174E+000 Pa-m3/mole)
VP: 0.156 mm Hg (source: MPBPVP)
WS: 1.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.24 (KowWin est)
Log Kaw used: -2.690 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.930
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6953
Biowin2 (Non-Linear Model) : 0.6883
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9023 (weeks )
Biowin4 (Primary Survey Model) : 3.6463 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5459
Biowin6 (MITI Non-Linear Model): 0.6831
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1890
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): 59.1 Pa (0.443 mm Hg)
Log Koa (Koawin est ): 4.930
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.08E-008
Octanol/air (Koa) model: 2.09E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.83E-006
Mackay model : 4.06E-006
Octanol/air (Koa) model: 1.67E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.4357 E-12 cm3/molecule-sec
Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.538 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 19.963125 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.378 Hrs
Fraction sorbed to airborne particulates (phi):
2.95E-006 (Junge-Pankow, Mackay avg)
1.67E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 51.85 L/kg (MCI method)
Log Koc: 1.715 (MCI method)
Koc : 228.9 L/kg (Kow method)
Log Koc: 2.360 (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 = 1.144 (BCF = 13.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6188 days (HL = 0.2405 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.185 (BCF = 15.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.185 (BAF = 15.3)
log Kow used: 2.24 (estimated)
Volatilization from Water:
Henry LC: 2.81E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 24.36 hours (1.015 days)
Half-Life from Model Lake : 359.1 hours (14.96 days)
Removal In Wastewater Treatment:
Total removal: 4.02 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.41 percent
Total to Air: 1.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.136 0.952 1000
Water 30.4 360 1000
Soil 69.4 720 1000
Sediment 0.12 3.24e+003 0
Persistence Time: 390 hr