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CAS Number: 24332-22-7

SMILES : CCC=CCC(=O)C

CHEM : (E)-hept-4-en-2-one

MOL FOR: C7 H12 O1

MOL WT : 112.17

------------------------------ 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) = 1.51

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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): 5445

log Kow used: 1.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8128.1 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 : 1.35E-004 atm-m3/mole (1.37E+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: 1.488E-004 atm-m3/mole (1.508E+001 Pa-m3/mole)

VP: 5.49 mm Hg (source: MPBPVP)

WS: 5.45E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.51 (KowWin est)

Log Kaw used: -2.258 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.768

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8094

Biowin2 (Non-Linear Model) : 0.9430

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2271 (weeks )

Biowin4 (Primary Survey Model) : 3.9327 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6082

Biowin6 (MITI Non-Linear Model): 0.7457

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1277

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 ): 3.768

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

Mackay model : 4.46E-009

Octanol/air (Koa) model: 1.44E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.61E-007

Mackay model : 3.57E-007

Octanol/air (Koa) model: 1.15E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 58.3038 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 65.9038 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.201 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.948 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

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

1.15E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.3 L/kg (MCI method)

Log Koc: 1.436 (MCI method)

Koc : 90.35 L/kg (Kow method)

Log Koc: 1.956 (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 = 0.666 (BCF = 4.637 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7689 days (HL = 0.1702 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.582 (BCF = 3.819)

Log BAF Arnot-Gobas method (upper trophic) = 0.582 (BAF = 3.819)

log Kow used: 1.51 (estimated)

Volatilization from Water:

Henry LC: 0.000135 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.674 hours

Half-Life from Model Lake : 150.7 hours (6.279 days)

Removal In Wastewater Treatment:

Total removal: 8.20 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 percent

Total to Air: 6.33 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.384 1.43 1000

Water 35.5 360 1000

Soil 64 720 1000

Sediment 0.105 3.24e+003 0

Persistence Time: 281 hr

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