SMILES : O=C1C=C(CCC1C(C)C)C
CHEM : 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-, (S)-
CAS NUM: 006091-50-5
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.07
Log Kow (Exper. database match) = 2.85
Exper. Ref: Griffin,S et al. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 219.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.104 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 233 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 273.1
log Kow used: 2.85 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 135.01 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 : 8.79E-005 atm-m3/mole
Group Method: 2.03E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.628E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.85 (exp database)
Log Kaw used: -2.444 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.294
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6819
Biowin2 (Non-Linear Model) : 0.5972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8403 (weeks )
Biowin4 (Primary Survey Model) : 3.6059 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3856
Biowin6 (MITI Non-Linear Model): 0.3307
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2345
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): 13.1 Pa (0.0986 mm Hg)
Log Koa (Koawin est ): 5.294
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E-007
Octanol/air (Koa) model: 4.83E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.24E-006
Mackay model : 1.83E-005
Octanol/air (Koa) model: 3.86E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.0770 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.364 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): 1.32E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 123.7
Log Koc: 2.092
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 = 1.494 (BCF = 31.22)
log Kow used: 2.85 (expkow database)
Volatilization from Water:
Henry LC: 2.03E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 56.98 hours (2.374 days)
Half-Life from Model Lake : 505.4 hours (21.06 days)
Removal In Wastewater Treatment:
Total removal: 5.65 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.45 percent
Total to Air: 1.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.181 1.57 1000
Water 25.1 360 1000
Soil 74.4 720 1000
Sediment 0.318 3.24e+003 0
Persistence Time: 441 hr