SMILES : O=C1CC(C(C(=C1C)CC)CC)C
CHEM : 2-Cyclohexen-1-one, diethyldimethyl-
CAS NUM: 068845-36-3
MOL FOR: C12 H20 O1
MOL WT : 180.29
------------------------------ 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) = 4.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 259.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0184 (Modified Grain method)
Subcooled liquid VP: 0.0271 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.91
log Kow used: 4.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.783 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 : 1.83E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.581E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.11 (KowWin est)
Log Kaw used: -2.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.236
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6685
Biowin2 (Non-Linear Model) : 0.4989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7783 (weeks )
Biowin4 (Primary Survey Model) : 3.5654 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4386
Biowin6 (MITI Non-Linear Model): 0.2826
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1368
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): 3.61 Pa (0.0271 mm Hg)
Log Koa (Koawin est ): 6.236
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E-007
Octanol/air (Koa) model: 4.23E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3E-005
Mackay model : 6.64E-005
Octanol/air (Koa) model: 3.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 114.8235 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.118 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi): 4.82E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 422.6
Log Koc: 2.626
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 = 2.466 (BCF = 292.3)
log Kow used: 4.11 (estimated)
Volatilization from Water:
Henry LC: 0.000183 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.37 hours
Half-Life from Model Lake : 174.4 hours (7.267 days)
Removal In Wastewater Treatment:
Total removal: 39.56 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 33.95 percent
Total to Air: 5.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0629 0.456 1000
Water 18.9 360 1000
Soil 78 720 1000
Sediment 3.05 3.24e+003 0
Persistence Time: 440 hr