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CAS Number: 39020-72-9
SMILES : CC(C)C1CCC(C(C1(=O))C(=C)C)(C)C=C
CHEM : (2R,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexa
n-1-one
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00644 (Modified Grain method)
VP (Pa, 25 deg C) : 0.859 (Modified Grain method)
Subcooled liquid VP: 0.0102 mm Hg (25 deg C, Mod-Grain method)
: 1.36 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.849
log Kow used: 5.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.1184 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 : 4.29E-004 atm-m3/mole (4.35E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.010E-003 atm-m3/mole (1.023E+002 Pa-m3/mole)
VP: 0.00644 mm Hg (source: MPBPVP)
WS: 1.85 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.00 (KowWin est)
Log Kaw used: -1.756 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.756
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4655
Biowin2 (Non-Linear Model) : 0.0914
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4776 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3542 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2882
Biowin6 (MITI Non-Linear Model): 0.0937
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9029
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): 1.36 Pa (0.0102 mm Hg)
Log Koa (Koawin est ): 6.756
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E-006
Octanol/air (Koa) model: 1.4E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.97E-005
Mackay model : 0.000176
Octanol/air (Koa) model: 0.000112
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.7882 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.340 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec
Half-Life = 0.833 Days (at 7E11 mol/cm3)
Half-Life = 20.003 Hrs
Fraction sorbed to airborne particulates (phi):
0.000128 (Junge-Pankow, Mackay avg)
0.000112 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1961 L/kg (MCI method)
Log Koc: 3.293 (MCI method)
Koc : 7697 L/kg (Kow method)
Log Koc: 3.886 (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 v3.00):
Log BCF from regression-based method = 2.964 (BCF = 921.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4565 days (HL = 2.861 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.017 (BCF = 1040)
Log BAF Arnot-Gobas method (upper trophic) = 3.034 (BAF = 1082)
log Kow used: 5.00 (estimated)
Volatilization from Water:
Henry LC: 0.000429 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.541 hours
Half-Life from Model Lake : 163.1 hours (6.796 days)
Removal In Wastewater Treatment:
Total removal: 79.01 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 75.23 percent
Total to Air: 3.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.193 2.36 1000
Water 11.3 900 1000
Soil 87.3 1.8e+003 1000
Sediment 1.24 8.1e+003 0
Persistence Time: 892 hr