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CAS Num: 000079-76-5
SMILES : O=C(C=CC(C(CCC1)=C)C1(C)C)C
CHEM : 3-Buten-2-one, 4-(2,2-dimethyl-6-methylenecyclohexyl)-
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) = 4.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 254.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0245 (Modified Grain method)
VP (Pa, 25 deg C) : 3.26 (Modified Grain method)
Subcooled liquid VP: 0.0347 mm Hg (25 deg C, Mod-Grain method)
: 4.63 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.831
log Kow used: 4.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.202 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 : 1.53E-004 atm-m3/mole (1.55E+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: 7.020E-004 atm-m3/mole (7.113E+001 Pa-m3/mole)
VP: 0.0245 mm Hg (source: MPBPVP)
WS: 8.83 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.37 (KowWin est)
Log Kaw used: -2.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.574
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) : 0.4230
Biowin6 (MITI Non-Linear Model): 0.2610
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7434
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): 4.63 Pa (0.0347 mm Hg)
Log Koa (Koawin est ): 6.574
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.48E-007
Octanol/air (Koa) model: 9.2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.34E-005
Mackay model : 5.19E-005
Octanol/air (Koa) model: 7.36E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.9577 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 115.7977 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.178 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.108 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.735625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.271250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 10.054 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.439 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.76E-005 (Junge-Pankow, Mackay avg)
7.36E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 666.7 L/kg (MCI method)
Log Koc: 2.824 (MCI method)
Koc : 3450 L/kg (Kow method)
Log Koc: 3.538 (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 = 2.552 (BCF = 356.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2672 days (HL = 1.85 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.769 (BCF = 587.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.771 (BAF = 590.2)
log Kow used: 4.37 (estimated)
Volatilization from Water:
Henry LC: 0.000153 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.722 hours
Half-Life from Model Lake : 189.6 hours (7.9 days)
Removal In Wastewater Treatment:
Total removal: 51.52 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 47.57 percent
Total to Air: 3.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.147 1.91 1000
Water 14.2 900 1000
Soil 85.1 1.8e+003 1000
Sediment 0.524 8.1e+003 0
Persistence Time: 887 hr