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CAS Num: 004077-47-8

SMILES : O=C(C(OC)=C(O1)C)C1C

CHEM : 3(2H)-Furanone, 4-methoxy-2,5-dimethyl-

MOL FOR: C7 H10 O3

MOL WT : 142.16

------------------------------ 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) = 0.62

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

Boiling Pt (deg C): 214.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 30.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.217 (Modified Grain method)

VP (Pa, 25 deg C) : 28.9 (Modified Grain method)

Subcooled liquid VP: 0.242 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.441e+004

log Kow used: 0.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.918e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

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

Bond Method : 7.81E-006 atm-m3/mole (7.91E-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: 1.663E-006 atm-m3/mole (1.685E-001 Pa-m3/mole)

VP: 0.217 mm Hg (source: MPBPVP)

WS: 2.44E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.62 (KowWin est)

Log Kaw used: -3.496 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.116

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0080

Biowin2 (Non-Linear Model) : 0.0018

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8452 (weeks )

Biowin4 (Primary Survey Model) : 3.6009 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4236

Biowin6 (MITI Non-Linear Model): 0.2630

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2696

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): 32.3 Pa (0.242 mm Hg)

Log Koa (Koawin est ): 4.116

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

Mackay model : 9.3E-008

Octanol/air (Koa) model: 3.21E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.36E-006

Mackay model : 7.44E-006

Octanol/air (Koa) model: 2.57E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 174.4863 E-12 cm3/molecule-sec

Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.736 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 28.437500 E-17 cm3/molecule-sec

Half-Life = 0.040 Days (at 7E11 mol/cm3)

Half-Life = 58.030 Min

Fraction sorbed to airborne particulates (phi):

5.4E-006 (Junge-Pankow, Mackay avg)

2.57E-007 (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 : 19.16 L/kg (Kow method)

Log Koc: 1.282 (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) = -1.1908 days (HL = 0.06444 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.082 (BCF = 1.208)

Log BAF Arnot-Gobas method (upper trophic) = 0.082 (BAF = 1.208)

log Kow used: 0.62 (estimated)

Volatilization from Water:

Henry LC: 7.81E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 90.6 hours (3.775 days)

Half-Life from Model Lake : 1088 hours (45.35 days)

Removal In Wastewater Treatment:

Total removal: 2.29 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.44 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0882 0.584 1000

Water 40.4 360 1000

Soil 59.5 720 1000

Sediment 0.0909 3.24e+003 0

Persistence Time: 356 hr

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