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CAS Number: 3391-90-0
SMILES : CC1CCC(=C(C)C)C(=O)C1
CHEM : (5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.20
Log Kow (Exper. database match) = 3.08
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 227.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.162 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 21.6 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 224 deg C
VP (exp database): 1.23E-01 mm Hg (1.64E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 173.7
log Kow used: 3.08 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 212.83 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 : 1.04E-004 atm-m3/mole (1.05E+001 Pa-m3/mole)
Group Method: 5.87E-005 atm-m3/mole (5.95E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.868E-004 atm-m3/mole (1.893E+001 Pa-m3/mole)
VP: 0.162 mm Hg (source: MPBPVP)
WS: 174 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (exp database)
Log Kaw used: -2.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.451
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) : 0.4498
Biowin6 (MITI Non-Linear Model): 0.4019
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1151
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): 16.4 Pa (0.123 mm Hg)
Log Koa (Koawin est ): 5.451
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E-007
Octanol/air (Koa) model: 6.93E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.61E-006
Mackay model : 1.46E-005
Octanol/air (Koa) model: 5.55E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 112.1689 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.144 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):
1.06E-005 (Junge-Pankow, Mackay avg)
5.55E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 136.2 L/kg (MCI method)
Log Koc: 2.134 (MCI method)
Koc : 667.3 L/kg (Kow method)
Log Koc: 2.824 (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 = 1.699 (BCF = 50.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1242 days (HL = 0.7512 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.956 (BCF = 90.35)
Log BAF Arnot-Gobas method (upper trophic) = 1.956 (BAF = 90.35)
log Kow used: 3.08 (expkow database)
Volatilization from Water:
Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 13.57 hours
Half-Life from Model Lake : 251.4 hours (10.48 days)
Removal In Wastewater Treatment:
Total removal: 9.20 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.20 percent
Total to Air: 2.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0662 0.458 1000
Water 25.7 360 1000
Soil 74 720 1000
Sediment 0.185 3.24e+003 0
Persistence Time: 404 hr