SMILES : O=C(C=CC(C(CC=C1)(C)C)C1C)CC
CHEM : 1-Penten-3-one, 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-
CAS NUM: 007784-98-7
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 272.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00941 (Modified Grain method)
Subcooled liquid VP: 0.0141 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.295
log Kow used: 4.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6815 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.03E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.948E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.66 (KowWin est)
Log Kaw used: -2.081 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.741
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) : 0.4041
Biowin6 (MITI Non-Linear Model): 0.1680
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5175
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): 1.88 Pa (0.0141 mm Hg)
Log Koa (Koawin est ): 6.741
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.6E-006
Octanol/air (Koa) model: 1.35E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.76E-005
Mackay model : 0.000128
Octanol/air (Koa) model: 0.000108
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.3628 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 122.2028 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.113 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.050 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.337 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 9.26E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1208
Log Koc: 3.082
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.885 (BCF = 766.5)
log Kow used: 4.66 (estimated)
Volatilization from Water:
Henry LC: 0.000203 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.41 hours
Half-Life from Model Lake : 181.6 hours (7.568 days)
Removal In Wastewater Treatment:
Total removal: 65.82 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 62.26 percent
Total to Air: 2.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0499 0.835 1000
Water 10.2 900 1000
Soil 78.7 1.8e+003 1000
Sediment 11 8.1e+003 0
Persistence Time: 1.09e+003 hr