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CAS Num: 006485-40-1

SMILES : O=C(C(=CCC1C(=C)C)C)C1

CHEM : 2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (R)-

MOL FOR: C10 H14 O1

MOL WT : 150.22

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.07

Log Kow (Exper. database match) = 2.71

Exper. Ref: GRIFFIN,S ET AL. (1999)

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

Boiling Pt (deg C): 224.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 9.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.13 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 17.3 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 228.5 deg C

VP (exp database): 1.03E-01 mm Hg (1.37E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 367.1

log Kow used: 2.71 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1300 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 1300 mg/L (18 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 1310 mg/L (25 deg C)

Exper. Ref: SUZUKI,T (1991)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 135.17 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 : 7.73E-005 atm-m3/mole (7.83E+000 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: 7.000E-005 atm-m3/mole (7.092E+000 Pa-m3/mole)

VP: 0.13 mm Hg (source: MPBPVP)

WS: 367 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.71 (exp database)

Log Kaw used: -2.500 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.210

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6829

Biowin2 (Non-Linear Model) : 0.6041

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8447 (weeks )

Biowin4 (Primary Survey Model) : 3.6088 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4543

Biowin6 (MITI Non-Linear Model): 0.3753

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1361

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): 13.7 Pa (0.103 mm Hg)

Log Koa (Koawin est ): 5.210

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

Mackay model : 2.18E-007

Octanol/air (Koa) model: 3.98E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.89E-006

Mackay model : 1.75E-005

Octanol/air (Koa) model: 3.18E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 141.1986 E-12 cm3/molecule-sec

Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.909 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):

1.27E-005 (Junge-Pankow, Mackay avg)

3.18E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 136.2 L/kg (MCI method)

Log Koc: 2.134 (MCI method)

Koc : 416.6 L/kg (Kow method)

Log Koc: 2.620 (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 = 1.455 (BCF = 28.51 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2776 days (HL = 0.5277 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.637 (BCF = 43.35)

Log BAF Arnot-Gobas method (upper trophic) = 1.637 (BAF = 43.35)

log Kow used: 2.71 (expkow database)

Volatilization from Water:

Henry LC: 7.73E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 10.53 hours

Half-Life from Model Lake : 217.7 hours (9.07 days)

Removal In Wastewater Treatment:

Total removal: 7.56 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.65 percent

Total to Air: 3.80 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.176 1.16 1000

Water 25.4 360 1000

Soil 74.3 720 1000

Sediment 0.183 3.24e+003 0

Persistence Time: 396 hr

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