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CAS Number: 1070-35-5


CHEM : prop-2-enyl 4-oxopentanoate

MOL FOR: C8 H12 O3

MOL WT : 156.18

------------------------------ 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) = 0.64

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

Boiling Pt (deg C): 208.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 2.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.237 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 31.6 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2.013e+004

log Kow used: 0.64 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 19928 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.06E-007 atm-m3/mole (2.08E-002 Pa-m3/mole)

Group Method: 3.01E-008 atm-m3/mole (3.05E-003 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: 2.419E-006 atm-m3/mole (2.452E-001 Pa-m3/mole)

VP: 0.237 mm Hg (source: MPBPVP)

WS: 2.01E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.64 (KowWin est)

Log Kaw used: -5.075 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.715

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8542

Biowin2 (Non-Linear Model) : 0.9881

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9718 (weeks )

Biowin4 (Primary Survey Model) : 3.8291 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8762

Biowin6 (MITI Non-Linear Model): 0.9364

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3939

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): 29.1 Pa (0.218 mm Hg)

Log Koa (Koawin est ): 5.715

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

Mackay model : 1.03E-007

Octanol/air (Koa) model: 1.27E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.73E-006

Mackay model : 8.26E-006

Octanol/air (Koa) model: 1.02E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 29.8872 E-12 cm3/molecule-sec

Half-Life = 0.358 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.295 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

5.99E-006 (Junge-Pankow, Mackay avg)

1.02E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 25.65 L/kg (Kow method)

Log Koc: 1.409 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.281E-001 L/mol-sec

Kb Half-Life at pH 8: 62.630 days

Kb Half-Life at pH 7: 1.715 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0665 days (HL = 0.00858 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.004 (BCF = 1.009)

Log BAF Arnot-Gobas method (upper trophic) = 0.004 (BAF = 1.009)

log Kow used: 0.64 (estimated)

Volatilization from Water:

Henry LC: 3.01E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.431E+004 hours (1013 days)

Half-Life from Model Lake : 2.653E+005 hours (1.105E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.345 6.25 1000

Water 34.7 360 1000

Soil 64.9 720 1000

Sediment 0.0782 3.24e+003 0

Persistence Time: 486 hr

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