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CAS Number: 82508-14-3

SMILES : CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1

CHEM : 2-methyl-6-(4-methylidene-1-cyclohex-2-enyl)hept-2-en-4-one

MOL FOR: C15 H22 O1

MOL WT : 218.34

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 5.23

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

Boiling Pt (deg C): 288.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 31.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00569 (Modified Grain method)

VP (Pa, 25 deg C) : 0.759 (Modified Grain method)

Subcooled liquid VP: 0.00647 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.192

log Kow used: 5.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.5041 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 : 2.28E-004 atm-m3/mole (2.31E+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: 1.371E-003 atm-m3/mole (1.390E+002 Pa-m3/mole)

VP: 0.00569 mm Hg (source: MPBPVP)

WS: 1.19 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.23 (KowWin est)

Log Kaw used: -2.031 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.261

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6504

Biowin2 (Non-Linear Model) : 0.3671

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6942 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5105 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2631

Biowin6 (MITI Non-Linear Model): 0.1120

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5026

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): 0.863 Pa (0.00647 mm Hg)

Log Koa (Koawin est ): 7.261

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

Mackay model : 3.48E-006

Octanol/air (Koa) model: 4.48E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000126

Mackay model : 0.000278

Octanol/air (Koa) model: 0.000358

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 236.3140 E-12 cm3/molecule-sec

Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.543 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 25.393749 E-17 cm3/molecule-sec

Half-Life = 0.045 Days (at 7E11 mol/cm3)

Half-Life = 1.083 Hrs

Fraction sorbed to airborne particulates (phi):

0.000202 (Junge-Pankow, Mackay avg)

0.000358 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2362 L/kg (MCI method)

Log Koc: 3.373 (MCI method)

Koc : 1.032E+004 L/kg (Kow method)

Log Koc: 4.014 (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 = 3.120 (BCF = 1318 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5990 days (HL = 3.972 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.156 (BCF = 1432)

Log BAF Arnot-Gobas method (upper trophic) = 3.208 (BAF = 1616)

log Kow used: 5.23 (estimated)

Volatilization from Water:

Henry LC: 0.000228 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.302 hours

Half-Life from Model Lake : 181.7 hours (7.573 days)

Removal In Wastewater Treatment:

Total removal: 84.15 percent

Total biodegradation: 0.70 percent

Total sludge adsorption: 82.29 percent

Total to Air: 1.16 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0395 0.542 1000

Water 11.9 900 1000

Soil 86.4 1.8e+003 1000

Sediment 1.59 8.1e+003 0

Persistence Time: 948 hr

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