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CAS Number: 35087-49-1


CHEM : 2-Buten-1-one, 1-(2,2-dimethyl-6-methylenecyclohexyl)-

MOL FOR: C13 H20 O1

MOL WT : 192.30

------------------------------ 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) = 4.37

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

Boiling Pt (deg C): 254.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 41.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0245 (Modified Grain method)

VP (Pa, 25 deg C) : 3.26 (Modified Grain method)

Subcooled liquid VP: 0.0347 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 8.831

log Kow used: 4.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.202 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 : 1.53E-004 atm-m3/mole (1.55E+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: 7.020E-004 atm-m3/mole (7.113E+001 Pa-m3/mole)

VP: 0.0245 mm Hg (source: MPBPVP)

WS: 8.83 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.37 (KowWin est)

Log Kaw used: -2.204 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.574

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4789

Biowin2 (Non-Linear Model) : 0.1303

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5396 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3946 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4230

Biowin6 (MITI Non-Linear Model): 0.2610

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7434

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): 4.63 Pa (0.0347 mm Hg)

Log Koa (Koawin est ): 6.574

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

Mackay model : 6.48E-007

Octanol/air (Koa) model: 9.2E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.34E-005

Mackay model : 5.19E-005

Octanol/air (Koa) model: 7.36E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 108.3951 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 115.2351 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.184 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.114 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.768750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 15.550 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 11.766 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

3.76E-005 (Junge-Pankow, Mackay avg)

7.36E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 712.1 L/kg (MCI method)

Log Koc: 2.853 (MCI method)

Koc : 3450 L/kg (Kow method)

Log Koc: 3.538 (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 = 2.552 (BCF = 356.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2672 days (HL = 1.85 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.769 (BCF = 587.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.771 (BAF = 590.2)

log Kow used: 4.37 (estimated)

Volatilization from Water:

Henry LC: 0.000153 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.722 hours

Half-Life from Model Lake : 189.6 hours (7.9 days)

Removal In Wastewater Treatment:

Total removal: 51.52 percent

Total biodegradation: 0.45 percent

Total sludge adsorption: 47.57 percent

Total to Air: 3.50 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.156 2.06 1000

Water 14.1 900 1000

Soil 85.2 1.8e+003 1000

Sediment 0.554 8.1e+003 0

Persistence Time: 893 hr

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