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CAS Num: 014400-67-0

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

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

MOL FOR: C6 H8 O2

MOL WT : 112.13

------------------------------ 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) = 0.43

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

Boiling Pt (deg C): 175.00 (Adapted Stein & Brown method)

Melting Pt (deg C): -4.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.66 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 222 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 4.634e+004

log Kow used: 0.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 60759 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 : 1.19E-005 atm-m3/mole (1.20E+000 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: 5.285E-006 atm-m3/mole (5.355E-001 Pa-m3/mole)

VP: 1.66 mm Hg (source: MPBPVP)

WS: 4.63E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.43 (KowWin est)

Log Kaw used: -3.313 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.743

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3536

Biowin2 (Non-Linear Model) : 0.0783

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9202 (weeks )

Biowin4 (Primary Survey Model) : 3.6540 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5172

Biowin6 (MITI Non-Linear Model): 0.4882

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0063

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): 203 Pa (1.52 mm Hg)

Log Koa (Koawin est ): 3.743

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

Mackay model : 1.48E-008

Octanol/air (Koa) model: 1.36E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.35E-007

Mackay model : 1.18E-006

Octanol/air (Koa) model: 1.09E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 108.0197 E-12 cm3/molecule-sec

Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.188 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec

Half-Life = 0.201 Days (at 7E11 mol/cm3)

Half-Life = 4.836 Hrs

Fraction sorbed to airborne particulates (phi):

8.59E-007 (Junge-Pankow, Mackay avg)

1.09E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.366 L/kg (MCI method)

Log Koc: 0.527 (MCI method)

Koc : 18.53 L/kg (Kow method)

Log Koc: 1.268 (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) = -1.2954 days (HL = 0.05065 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.034 (BCF = 1.082)

Log BAF Arnot-Gobas method (upper trophic) = 0.034 (BAF = 1.082)

log Kow used: 0.43 (estimated)

Volatilization from Water:

Henry LC: 1.19E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 53.18 hours (2.216 days)

Half-Life from Model Lake : 668.9 hours (27.87 days)

Removal In Wastewater Treatment:

Total removal: 2.51 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 0.66 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.272 1.59 1000

Water 45.3 360 1000

Soil 54.4 720 1000

Sediment 0.0893 3.24e+003 0

Persistence Time: 327 hr

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