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CAS Num: 068555-63-5


CHEM : 4H-Pyran-4-one, 2-methyl-3-(1-oxopropoxy)-

MOL FOR: C9 H10 O4

MOL WT : 182.18

------------------------------ 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) = 1.28

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

Boiling Pt (deg C): 279.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 64.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00243 (Modified Grain method)

VP (Pa, 25 deg C) : 0.324 (Modified Grain method)

Subcooled liquid VP: 0.00566 mm Hg (25 deg C, Mod-Grain method)

: 0.754 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4348

log Kow used: 1.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 67988 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Vinyl/Allyl Esters

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

Bond Method : 9.39E-007 atm-m3/mole (9.51E-002 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: 1.340E-007 atm-m3/mole (1.357E-002 Pa-m3/mole)

VP: 0.00243 mm Hg (source: MPBPVP)

WS: 4.35E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.28 (KowWin est)

Log Kaw used: -4.416 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.696

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4945

Biowin2 (Non-Linear Model) : 0.6500

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9056 (weeks )

Biowin4 (Primary Survey Model) : 3.7819 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6957

Biowin6 (MITI Non-Linear Model): 0.7240

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0786

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): 0.755 Pa (0.00566 mm Hg)

Log Koa (Koawin est ): 5.696

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

Mackay model : 3.98E-006

Octanol/air (Koa) model: 1.22E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000144

Mackay model : 0.000318

Octanol/air (Koa) model: 9.75E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 50.3728 E-12 cm3/molecule-sec

Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.548 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec

Half-Life = 0.873 Days (at 7E11 mol/cm3)

Half-Life = 20.955 Hrs

Fraction sorbed to airborne particulates (phi):

0.000231 (Junge-Pankow, Mackay avg)

9.75E-006 (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 : 47.04 L/kg (Kow method)

Log Koc: 1.673 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.323E-001 L/mol-sec

Kb Half-Life at pH 8: 60.629 days

Kb Half-Life at pH 7: 1.660 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.511 (BCF = 3.241 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8630 days (HL = 0.01371 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.186 (BCF = 1.534)

Log BAF Arnot-Gobas method (upper trophic) = 0.186 (BAF = 1.534)

log Kow used: 1.28 (estimated)

Volatilization from Water:

Henry LC: 9.39E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 843 hours (35.12 days)

Half-Life from Model Lake : 9309 hours (387.9 days)

Removal In Wastewater Treatment:

Total removal: 1.98 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.521 4.1 1000

Water 39.9 360 1000

Soil 59.5 720 1000

Sediment 0.0898 3.24e+003 0

Persistence Time: 374 hr

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