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CAS Num: 068555-94-2
SMILES : CCC(=O)C(=CC1C(C=CCC1C)(C)C)C
CHEM : 1-Penten-3-one, 2-methyl-1-(2,2,6-trimethylcyclohexen-1-yl)-
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 5.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 284.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00505 (Modified Grain method)
VP (Pa, 25 deg C) : 0.673 (Modified Grain method)
Subcooled liquid VP: 0.00789 mm Hg (25 deg C, Mod-Grain method)
: 1.05 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.236
log Kow used: 5.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3667 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 : 3.19E-004 atm-m3/mole (3.23E+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: 1.185E-003 atm-m3/mole (1.200E+002 Pa-m3/mole)
VP: 0.00505 mm Hg (source: MPBPVP)
WS: 1.24 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.20 (KowWin est)
Log Kaw used: -1.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.085
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) : 0.3566
Biowin6 (MITI Non-Linear Model): 0.1178
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5236
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): 1.05 Pa (0.00789 mm Hg)
Log Koa (Koawin est ): 7.085
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.85E-006
Octanol/air (Koa) model: 2.99E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000103
Mackay model : 0.000228
Octanol/air (Koa) model: 0.000239
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.4976 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.894 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.000166 (Junge-Pankow, Mackay avg)
0.000239 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2082 L/kg (MCI method)
Log Koc: 3.319 (MCI method)
Koc : 9931 L/kg (Kow method)
Log Koc: 3.997 (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 = 3.100 (BCF = 1258 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6860 days (HL = 4.853 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.229 (BCF = 1694)
Log BAF Arnot-Gobas method (upper trophic) = 3.298 (BAF = 1986)
log Kow used: 5.20 (estimated)
Volatilization from Water:
Henry LC: 0.000319 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.239 hours
Half-Life from Model Lake : 170.7 hours (7.113 days)
Removal In Wastewater Treatment:
Total removal: 83.67 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 81.33 percent
Total to Air: 1.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0894 1.15 1000
Water 11.5 900 1000
Soil 87 1.8e+003 1000
Sediment 1.35 8.1e+003 0
Persistence Time: 919 hr