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CAS Number: 471-01-2
SMILES : O=C(CC(=C1)C)CC1(C)C
CHEM : 3-CYCLOHEXEN-1-ONE, 3,5,5-TRIMETHYL-
MOL FOR: C9 H14 O1
MOL WT : 138.21
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.483 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 64.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 873.3
log Kow used: 2.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3268.8 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 : 1.24E-004 atm-m3/mole (1.26E+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: 1.006E-004 atm-m3/mole (1.019E+001 Pa-m3/mole)
VP: 0.483 mm Hg (source: MPBPVP)
WS: 873 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.33 (KowWin est)
Log Kaw used: -2.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.625
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5046
Biowin2 (Non-Linear Model) : 0.2441
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6591 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4727 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5332
Biowin6 (MITI Non-Linear Model): 0.5813
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4423
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): 59.3 Pa (0.445 mm Hg)
Log Koa (Koawin est ): 4.625
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.06E-008
Octanol/air (Koa) model: 1.04E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.83E-006
Mackay model : 4.04E-006
Octanol/air (Koa) model: 8.28E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 88.9327 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.443 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):
2.94E-006 (Junge-Pankow, Mackay avg)
8.28E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 65.15 L/kg (MCI method)
Log Koc: 1.814 (MCI method)
Koc : 256.7 L/kg (Kow method)
Log Koc: 2.409 (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 v3.01):
Log BCF from regression-based method = 1.204 (BCF = 15.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6274 days (HL = 0.2358 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.256 (BCF = 18.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.256 (BAF = 18.02)
log Kow used: 2.33 (estimated)
Volatilization from Water:
Henry LC: 0.000124 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.751 hours
Half-Life from Model Lake : 172.2 hours (7.176 days)
Removal In Wastewater Treatment:
Total removal: 8.42 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.48 percent
Total to Air: 5.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.238 1.63 1000
Water 26.6 900 1000
Soil 73 1.8e+003 1000
Sediment 0.134 8.1e+003 0
Persistence Time: 559 hr