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CAS Num: 000127-42-4
SMILES : O=C(C=CC(C(=CCC1)C)C1(C)C)CC
CHEM : 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ 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) = 4.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 276.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00651 (Modified Grain method)
VP (Pa, 25 deg C) : 0.868 (Modified Grain method)
Subcooled liquid VP: 0.0119 mm Hg (25 deg C, Mod-Grain method)
: 1.59 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.328
log Kow used: 4.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2274 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 : 2.40E-004 atm-m3/mole (2.43E+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: 5.311E-004 atm-m3/mole (5.381E+001 Pa-m3/mole)
VP: 0.00651 mm Hg (source: MPBPVP)
WS: 3.33 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.78 (KowWin est)
Log Kaw used: -2.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.788
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4722
Biowin2 (Non-Linear Model) : 0.1094
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3744 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4052
Biowin6 (MITI Non-Linear Model): 0.2206
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6035
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): 1.59 Pa (0.0119 mm Hg)
Log Koa (Koawin est ): 6.788
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E-006
Octanol/air (Koa) model: 1.51E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.83E-005
Mackay model : 0.000151
Octanol/air (Koa) model: 0.000121
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 144.3095 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 151.1495 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.889 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.568748 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.631 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.623 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00011 (Junge-Pankow, Mackay avg)
0.000121 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1272 L/kg (MCI method)
Log Koc: 3.104 (MCI method)
Koc : 5816 L/kg (Kow method)
Log Koc: 3.765 (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 = 2.824 (BCF = 666.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4322 days (HL = 2.705 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.974 (BCF = 941.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.983 (BAF = 962.6)
log Kow used: 4.78 (estimated)
Volatilization from Water:
Henry LC: 0.00024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.97 hours
Half-Life from Model Lake : 174.7 hours (7.278 days)
Removal In Wastewater Treatment:
Total removal: 70.99 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 67.55 percent
Total to Air: 2.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0369 0.466 1000
Water 12.5 900 1000
Soil 86.6 1.8e+003 1000
Sediment 0.886 8.1e+003 0
Persistence Time: 903 hr