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CAS Number: 102322-83-8

SMILES : CCC(C)C(=O)C=CC

CHEM : (E)-5-methylhept-2-en-4-one

MOL FOR: C8 H14 O1

MOL WT : 126.20

------------------------------ 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) = 2.22

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

Boiling Pt (deg C): 157.22 (Adapted Stein & Brown method)

Melting Pt (deg C): -42.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.72 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 497 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1208

log Kow used: 2.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 503.57 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 : 9.58E-005 atm-m3/mole (9.71E+000 Pa-m3/mole)

Group Method: 5.87E-005 atm-m3/mole (5.95E+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: 5.114E-004 atm-m3/mole (5.181E+001 Pa-m3/mole)

VP: 3.72 mm Hg (source: MPBPVP)

WS: 1.21E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.22 (KowWin est)

Log Kaw used: -2.407 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.627

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6943

Biowin2 (Non-Linear Model) : 0.6821

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8978 (weeks )

Biowin4 (Primary Survey Model) : 3.6434 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4668

Biowin6 (MITI Non-Linear Model): 0.5401

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0814

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): 455 Pa (3.41 mm Hg)

Log Koa (Koawin est ): 4.627

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

Mackay model : 6.6E-009

Octanol/air (Koa) model: 1.04E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.38E-007

Mackay model : 5.28E-007

Octanol/air (Koa) model: 8.32E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 57.0259 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 63.8659 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.251 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.010 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):

3.83E-007 (Junge-Pankow, Mackay avg)

8.32E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 46.77 L/kg (MCI method)

Log Koc: 1.670 (MCI method)

Koc : 223.2 L/kg (Kow method)

Log Koc: 2.349 (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 = 1.132 (BCF = 13.56 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5923 days (HL = 0.2557 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.176 (BCF = 14.99)

Log BAF Arnot-Gobas method (upper trophic) = 1.176 (BAF = 14.99)

log Kow used: 2.22 (estimated)

Volatilization from Water:

Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 12.35 hours

Half-Life from Model Lake : 228.9 hours (9.539 days)

Removal In Wastewater Treatment:

Total removal: 5.46 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.35 percent

Total to Air: 3.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.676 4.12 1000

Water 30.6 360 1000

Soil 68.6 720 1000

Sediment 0.115 3.24e+003 0

Persistence Time: 362 hr

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