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CAS Num: 001629-60-3

SMILES : O=C(C=C)CCC

CHEM : 1-HEXEN-3-ONE

MOL FOR: C6 H10 O1

MOL WT : 98.15

------------------------------ 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) = 1.39

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

Boiling Pt (deg C): 117.04 (Adapted Stein & Brown method)

Melting Pt (deg C): -56.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 21.3 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.84E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 7689

log Kow used: 1.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1296.1 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 : 4.61E-005 atm-m3/mole (4.67E+000 Pa-m3/mole)

Group Method: 2.74E-005 atm-m3/mole (2.78E+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: 3.578E-004 atm-m3/mole (3.625E+001 Pa-m3/mole)

VP: 21.3 mm Hg (source: MPBPVP)

WS: 7.69E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.39 (KowWin est)

Log Kaw used: -2.725 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.115

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7077

Biowin2 (Non-Linear Model) : 0.7617

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9598 (weeks )

Biowin4 (Primary Survey Model) : 3.6839 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6557

Biowin6 (MITI Non-Linear Model): 0.8160

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1960

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): 2.67E+003 Pa (20 mm Hg)

Log Koa (Koawin est ): 4.115

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

Mackay model : 1.12E-009

Octanol/air (Koa) model: 3.2E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.06E-008

Mackay model : 9E-008

Octanol/air (Koa) model: 2.56E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.3415 E-12 cm3/molecule-sec

Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.529 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

6.53E-008 (Junge-Pankow, Mackay avg)

2.56E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.68 L/kg (MCI method)

Log Koc: 1.195 (MCI method)

Koc : 77.54 L/kg (Kow method)

Log Koc: 1.890 (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 = 0.584 (BCF = 3.841 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9514 days (HL = 0.1118 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.470 (BCF = 2.949)

Log BAF Arnot-Gobas method (upper trophic) = 0.470 (BAF = 2.949)

log Kow used: 1.39 (estimated)

Volatilization from Water:

Henry LC: 2.74E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 22.18 hours

Half-Life from Model Lake : 325 hours (13.54 days)

Removal In Wastewater Treatment:

Total removal: 3.40 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 percent

Total to Air: 1.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.31 8.56 1000

Water 37.5 360 1000

Soil 61.1 720 1000

Sediment 0.0933 3.24e+003 0

Persistence Time: 348 hr

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