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CAS Num: 067401-27-8
SMILES : O=C(CCC1(C)C)C(C)=C1CCC=C
CHEM : 2-CYCLOHEXEN-1-ONE, 3-(3-BUTENYL)-2,4,4-TRIMETHYL-
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 4.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 270.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00749 (Modified Grain method)
VP (Pa, 25 deg C) : 0.998 (Modified Grain method)
Subcooled liquid VP: 0.0153 mm Hg (25 deg C, Mod-Grain method)
: 2.05 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.843
log Kow used: 4.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2228 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 : 1.81E-004 atm-m3/mole (1.83E+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: 2.769E-004 atm-m3/mole (2.806E+001 Pa-m3/mole)
VP: 0.00749 mm Hg (source: MPBPVP)
WS: 6.84 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.50 (KowWin est)
Log Kaw used: -2.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.631
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4789
Biowin2 (Non-Linear Model) : 0.1303
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5396 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3946 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4835
Biowin6 (MITI Non-Linear Model): 0.4213
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5374
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): 2.04 Pa (0.0153 mm Hg)
Log Koa (Koawin est ): 6.631
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-006
Octanol/air (Koa) model: 1.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.31E-005
Mackay model : 0.000118
Octanol/air (Koa) model: 8.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 133.4102 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.962 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):
8.54E-005 (Junge-Pankow, Mackay avg)
8.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 712.1 L/kg (MCI method)
Log Koc: 2.853 (MCI method)
Koc : 4072 L/kg (Kow method)
Log Koc: 3.610 (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 = 2.637 (BCF = 434 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1477 days (HL = 1.405 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.698 (BCF = 499.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.700 (BAF = 500.9)
log Kow used: 4.50 (estimated)
Volatilization from Water:
Henry LC: 0.000181 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.901 hours
Half-Life from Model Lake : 180.6 hours (7.527 days)
Removal In Wastewater Treatment:
Total removal: 58.24 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 54.32 percent
Total to Air: 3.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0964 1.2 1000
Water 13.9 900 1000
Soil 85.5 1.8e+003 1000
Sediment 0.544 8.1e+003 0
Persistence Time: 877 hr