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CAS Num: 000675-09-2


CHEM : 2H-Pyran-2-one, 4,6-dimethyl-


MOL WT : 124.14

------------------------------ 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) = 0.85

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

Boiling Pt (deg C): 238.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 4.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0196 (Modified Grain method)

VP (Pa, 25 deg C) : 2.61 (Modified Grain method)

MP (exp database): 51.5 deg C

BP (exp database): 245 deg C

Subcooled liquid VP: 0.0344 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.822e+004

log Kow used: 0.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6575.5 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 : 7.56E-004 atm-m3/mole (7.66E+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: 1.757E-007 atm-m3/mole (1.780E-002 Pa-m3/mole)

VP: 0.0196 mm Hg (source: MPBPVP)

WS: 1.82E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.85 (KowWin est)

Log Kaw used: -1.510 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.360

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8626

Biowin2 (Non-Linear Model) : 0.9952

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0650 (weeks )

Biowin4 (Primary Survey Model) : 3.8976 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6998

Biowin6 (MITI Non-Linear Model): 0.8152

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7017

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): 4.59 Pa (0.0344 mm Hg)

Log Koa (Koawin est ): 2.360

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

Mackay model : 6.54E-007

Octanol/air (Koa) model: 5.62E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.36E-005

Mackay model : 5.23E-005

Octanol/air (Koa) model: 4.5E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 91.2720 E-12 cm3/molecule-sec

Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.406 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec

Half-Life = 0.033 Days (at 7E11 mol/cm3)

Half-Life = 48.221 Min

Fraction sorbed to airborne particulates (phi):

3.8E-005 (Junge-Pankow, Mackay avg)

4.5E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 30.39 L/kg (MCI method)

Log Koc: 1.483 (MCI method)

Koc : 21.36 L/kg (Kow method)

Log Koc: 1.330 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6668 days (HL = 0.02154 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.090 (BCF = 1.231)

Log BAF Arnot-Gobas method (upper trophic) = 0.090 (BAF = 1.231)

log Kow used: 0.85 (estimated)

Volatilization from Water:

Henry LC: 0.000756 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2 hours

Half-Life from Model Lake : 115.2 hours (4.802 days)

Removal In Wastewater Treatment:

Total removal: 25.80 percent

Total biodegradation: 0.07 percent

Total sludge adsorption: 1.41 percent

Total to Air: 24.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.415 0.625 1000

Water 47.9 360 1000

Soil 51.6 720 1000

Sediment 0.148 3.24e+003 0

Persistence Time: 153 hr

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