SMILES : O=C(C(=CCC1C(=C)C)C)C1
CHEM : 2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (S)-
CAS NUM: 002244-16-8
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 2.71
Exper. Ref: Griffin,S et al. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 224.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.13 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 228.5 deg C
VP (exp database): 1.03E-01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 367.1
log Kow used: 2.71 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1300 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 1300 mg/L (18 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 1310 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 135.17 mg/L
Wat Sol (Exper. database match) = 1300.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Wat Sol (Exper. database match) = 1300.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Wat Sol (Exper. database match) = 1310.00
Exper. Ref: SUZUKI,T (1991)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.73E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.000E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.71 (exp database)
Log Kaw used: -2.500 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.210
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6829
Biowin2 (Non-Linear Model) : 0.6041
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8447 (weeks )
Biowin4 (Primary Survey Model) : 3.6088 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4543
Biowin6 (MITI Non-Linear Model): 0.3753
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1361
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): 13.7 Pa (0.103 mm Hg)
Log Koa (Koawin est ): 5.210
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-007
Octanol/air (Koa) model: 3.98E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-006
Mackay model : 1.75E-005
Octanol/air (Koa) model: 3.18E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 141.1986 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.909 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
Half-Life = 0.133 Days (at 7E11 mol/cm3)
Half-Life = 3.200 Hrs
Fraction sorbed to airborne particulates (phi): 1.27E-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 = 1.387 (BCF = 24.36)
log Kow used: 2.71 (expkow database)
Volatilization from Water:
Henry LC: 7.73E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.51 hours
Half-Life from Model Lake : 217.7 hours (9.07 days)
Removal In Wastewater Treatment:
Total removal: 7.56 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.65 percent
Total to Air: 3.80 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.166 1.16 1000
Water 24.1 360 1000
Soil 75.5 720 1000
Sediment 0.238 3.24e+003 0
Persistence Time: 410 hr