SMILES : O=C(C=CC(C1)C(C)C)C1
CHEM : 2-Cyclohexen-1-one, 4-(1-methylethyl)-
CAS NUM: 000500-02-7
MOL FOR: C9 H14 O1
MOL WT : 138.21
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 201.65 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.478 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 593.4
log Kow used: 2.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 256.83 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.61E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.465E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.53 (KowWin est)
Log Kaw used: -2.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.169
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6886
Biowin2 (Non-Linear Model) : 0.6441
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8713 (weeks )
Biowin4 (Primary Survey Model) : 3.6261 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4331
Biowin6 (MITI Non-Linear Model): 0.4277
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2284
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): 58.7 Pa (0.44 mm Hg)
Log Koa (Koawin est ): 5.169
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.11E-008
Octanol/air (Koa) model: 3.62E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.85E-006
Mackay model : 4.09E-006
Octanol/air (Koa) model: 2.9E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.7578 E-12 cm3/molecule-sec
Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.078 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): 2.97E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 74.82
Log Koc: 1.874
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.245 (BCF = 17.57)
log Kow used: 2.53 (estimated)
Volatilization from Water:
Henry LC: 5.61E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 21.84 hours
Half-Life from Model Lake : 245.5 hours (10.23 days)
Removal In Wastewater Treatment:
Total removal: 5.99 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.02 percent
Total to Air: 2.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.482 3.55 1000
Water 25.6 360 1000
Soil 73.7 720 1000
Sediment 0.187 3.24e+003 0
Persistence Time: 408 hr