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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

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