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CAS Number: 473-08-5

SMILES : CC1=C2CC(CCC2(CCC1(=O))C)C(=C)C

CHEM :

MOL FOR: C15 H22 O1

MOL WT : 218.34

------------------------------ 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) = 5.01

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 301.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 78.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00102 (Modified Grain method)

VP (Pa, 25 deg C) : 0.136 (Modified Grain method)

Subcooled liquid VP: 0.00328 mm Hg (25 deg C, Mod-Grain method)

: 0.437 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1.84

log Kow used: 5.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.5244 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 : 1.66E-004 atm-m3/mole (1.68E+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: 1.593E-004 atm-m3/mole (1.614E+001 Pa-m3/mole)

VP: 0.00102 mm Hg (source: MPBPVP)

WS: 1.84 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.01 (KowWin est)

Log Kaw used: -2.168 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.178

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4665

Biowin2 (Non-Linear Model) : 0.0938

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3571 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3726

Biowin6 (MITI Non-Linear Model): 0.2015

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8364

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): 0.437 Pa (0.00328 mm Hg)

Log Koa (Koawin est ): 7.178

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.86E-006

Octanol/air (Koa) model: 3.7E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000248

Mackay model : 0.000548

Octanol/air (Koa) model: 0.000296

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 163.0912 E-12 cm3/molecule-sec

Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.787 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec

Half-Life = 0.133 Days (at 7E11 mol/cm3)

Half-Life = 3.200 Hrs

Fraction sorbed to airborne particulates (phi):

0.000398 (Junge-Pankow, Mackay avg)

0.000296 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2230 L/kg (MCI method)

Log Koc: 3.348 (MCI method)

Koc : 7796 L/kg (Kow method)

Log Koc: 3.892 (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 = 2.974 (BCF = 942.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0396 days (HL = 10.96 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.466 (BCF = 2921)

Log BAF Arnot-Gobas method (upper trophic) = 3.629 (BAF = 4252)

log Kow used: 5.01 (estimated)

Volatilization from Water:

Henry LC: 0.000166 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.719 hours

Half-Life from Model Lake : 197.2 hours (8.217 days)

Removal In Wastewater Treatment:

Total removal: 78.58 percent

Total biodegradation: 0.67 percent

Total sludge adsorption: 76.54 percent

Total to Air: 1.37 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0725 1.06 1000

Water 12.6 900 1000

Soil 85.8 1.8e+003 1000

Sediment 1.58 8.1e+003 0

Persistence Time: 964 hr

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