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CAS Num: 032397-56-1


CHEM : 2-Hepten-4-one, (E)-

MOL FOR: C7 H12 O1

MOL WT : 112.17

------------------------------ 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) = 1.80

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

Boiling Pt (deg C): 148.50 (Adapted Stein & Brown method)

Melting Pt (deg C): -43.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.49 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 731 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3087

log Kow used: 1.80 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 919.74 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 : 7.22E-005 atm-m3/mole (7.31E+000 Pa-m3/mole)

Group Method: 2.68E-005 atm-m3/mole (2.72E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.625E-004 atm-m3/mole (2.660E+001 Pa-m3/mole)

VP: 5.49 mm Hg (source: MPBPVP)

WS: 3.09E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.80 (KowWin est)

Log Kaw used: -2.530 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.330

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7010

Biowin2 (Non-Linear Model) : 0.7237

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9288 (weeks )

Biowin4 (Primary Survey Model) : 3.6637 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6082

Biowin6 (MITI Non-Linear Model): 0.7457

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1900

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): 672 Pa (5.04 mm Hg)

Log Koa (Koawin est ): 4.330

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

Mackay model : 4.46E-009

Octanol/air (Koa) model: 5.25E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.61E-007

Mackay model : 3.57E-007

Octanol/air (Koa) model: 4.2E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 55.5675 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 62.4075 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.310 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.057 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

2.59E-007 (Junge-Pankow, Mackay avg)

4.2E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 28.57 L/kg (MCI method)

Log Koc: 1.456 (MCI method)

Koc : 130.7 L/kg (Kow method)

Log Koc: 2.116 (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 = 0.857 (BCF = 7.188 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7144 days (HL = 0.193 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.813 (BCF = 6.5)

Log BAF Arnot-Gobas method (upper trophic) = 0.813 (BAF = 6.5)

log Kow used: 1.80 (estimated)

Volatilization from Water:

Henry LC: 2.68E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 24.22 hours (1.009 days)

Half-Life from Model Lake : 353 hours (14.71 days)

Removal In Wastewater Treatment:

Total removal: 3.52 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.98 percent

Total to Air: 1.45 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.624 4.22 1000

Water 33.7 360 1000

Soil 65.5 720 1000

Sediment 0.102 3.24e+003 0

Persistence Time: 370 hr

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