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CAS Number: 359794-78-8


CHEM : (5E)-octa-1,5-dien-3-one

MOL FOR: C8 H12 O1

MOL WT : 124.18

------------------------------ 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) = 2.16

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

Boiling Pt (deg C): 168.59 (Adapted Stein & Brown method)

Melting Pt (deg C): -32.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.23 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 297 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1391

log Kow used: 2.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 305.94 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 : 7.14E-005 atm-m3/mole (7.23E+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: 2.619E-004 atm-m3/mole (2.654E+001 Pa-m3/mole)

VP: 2.23 mm Hg (source: MPBPVP)

WS: 1.39E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.16 (KowWin est)

Log Kaw used: -2.535 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.695

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8037

Biowin2 (Non-Linear Model) : 0.9331

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2006 (weeks )

Biowin4 (Primary Survey Model) : 3.9154 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5906

Biowin6 (MITI Non-Linear Model): 0.6889

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2687

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 272 Pa (2.04 mm Hg)

Log Koa (Koawin est ): 4.695

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

Mackay model : 1.1E-008

Octanol/air (Koa) model: 1.22E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.98E-007

Mackay model : 8.82E-007

Octanol/air (Koa) model: 9.73E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 81.8718 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 89.4718 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.568 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.435 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.175000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.174999 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.088 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

6.4E-007 (Junge-Pankow, Mackay avg)

9.73E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 52.07 L/kg (MCI method)

Log Koc: 1.717 (MCI method)

Koc : 206.8 L/kg (Kow method)

Log Koc: 2.315 (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 = 1.091 (BCF = 12.32 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5506 days (HL = 0.2815 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.131 (BCF = 13.53)

Log BAF Arnot-Gobas method (upper trophic) = 1.131 (BAF = 13.53)

log Kow used: 2.16 (estimated)

Volatilization from Water:

Henry LC: 7.14E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 10.27 hours

Half-Life from Model Lake : 205.5 hours (8.564 days)

Removal In Wastewater Treatment:

Total removal: 5.95 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.26 percent

Total to Air: 3.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.223 1.25 1000

Water 30 360 1000

Soil 69.6 720 1000

Sediment 0.119 3.24e+003 0

Persistence Time: 356 hr

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