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CAS Number: 13657-68-6
SMILES : CC1CCC=C(CC(=O)C(CC1(=O))C(C)C)C
CHEM :
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.52E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0114 (Modified Grain method)
Subcooled liquid VP: 0.000431 mm Hg (25 deg C, Mod-Grain method)
: 0.0575 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 61.25
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 650.02 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 : 2.60E-007 atm-m3/mole (2.63E-002 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: 4.326E-007 atm-m3/mole (4.383E-002 Pa-m3/mole)
VP: 8.52E-005 mm Hg (source: MPBPVP)
WS: 61.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -4.973 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.093
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6487
Biowin2 (Non-Linear Model) : 0.2221
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6319 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4623 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3054
Biowin6 (MITI Non-Linear Model): 0.1260
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9065
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): 0.0575 Pa (0.000431 mm Hg)
Log Koa (Koawin est ): 8.093
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.22E-005
Octanol/air (Koa) model: 3.04E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00188
Mackay model : 0.00416
Octanol/air (Koa) model: 0.00243
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.2979 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.133 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00302 (Junge-Pankow, Mackay avg)
0.00243 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 293.2 L/kg (MCI method)
Log Koc: 2.467 (MCI method)
Koc : 1102 L/kg (Kow method)
Log Koc: 3.042 (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 v3.01):
Log BCF from regression-based method = 1.723 (BCF = 52.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2471 days (HL = 0.5661 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.939 (BCF = 86.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.939 (BAF = 86.95)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 2.6E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3464 hours (144.3 days)
Half-Life from Model Lake : 3.791E+004 hours (1580 days)
Removal In Wastewater Treatment:
Total removal: 6.86 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.72 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0241 0.499 1000
Water 20.4 900 1000
Soil 79.2 1.8e+003 1000
Sediment 0.338 8.1e+003 0
Persistence Time: 996 hr