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CAS Number: 82508-15-4

SMILES : CC=1C=CC(CC=1)C(C)CC(=O)C=C(C)C

CHEM : 2-methyl-6-(4-methylcyclohexa-2,4-dien-1-yl)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) = 5.72

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

Boiling Pt (deg C): 291.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 12.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0055 (Modified Grain method)

VP (Pa, 25 deg C) : 0.733 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.4567

log Kow used: 5.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.28194 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 : Incomplete

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: 3.460E-003 atm-m3/mole (3.506E+002 Pa-m3/mole)

VP: 0.0055 mm Hg (source: MPBPVP)

WS: 0.457 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

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) : 0.2439

Biowin6 (MITI Non-Linear Model): 0.0777

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2756

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): 0.733 Pa (0.0055 mm Hg)

Log Koa (): not available

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

Mackay model : 4.09E-006

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000148

Mackay model : 0.000327

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 149.6943 E-12 cm3/molecule-sec

Ozone Reaction:

OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec

Half-Life = 0.134 Days (at 7E11 mol/cm3)

Half-Life = 3.224 Hrs

Fraction sorbed to airborne particulates (phi):

0.000237 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1328 L/kg (MCI method)

Log Koc: 3.123 (MCI method)

Koc : 1.926E+004 L/kg (Kow method)

Log Koc: 4.285 (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 = 3.442 (BCF = 2766 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7127 days (HL = 5.161 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.254 (BCF = 1794)

Log BAF Arnot-Gobas method (upper trophic) = 3.466 (BAF = 2923)

log Kow used: 5.72 (estimated)

Volatilization from Water:

Henry LC: 0.00346 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.758 hours

Half-Life from Model Lake : 143.1 hours (5.962 days)

Removal In Wastewater Treatment:

Total removal: 91.48 percent

Total biodegradation: 0.70 percent

Total sludge adsorption: 86.34 percent

Total to Air: 4.44 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.226 1.12 1000

Water 16.9 900 1000

Soil 81.6 1.8e+003 1000

Sediment 1.23 8.1e+003 0

Persistence Time: 491 hr

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