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CAS Number: 65330-49-6

SMILES : CCOC1=C(OC(C1(=O))C)C

CHEM : 4-ethoxy-2,5-dimethylfuran-3-one

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) = 1.11

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

Boiling Pt (deg C): 233.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 41.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0696 (Modified Grain method)

VP (Pa, 25 deg C) : 9.27 (Modified Grain method)

Subcooled liquid VP: 0.0981 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 8071

log Kow used: 1.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.2071e+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 : 1.04E-005 atm-m3/mole (1.05E+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: 1.772E-006 atm-m3/mole (1.796E-001 Pa-m3/mole)

VP: 0.0696 mm Hg (source: MPBPVP)

WS: 8.07E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.11 (KowWin est)

Log Kaw used: -3.371 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.481

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0147

Biowin2 (Non-Linear Model) : 0.0015

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8142 (weeks )

Biowin4 (Primary Survey Model) : 3.5807 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4313

Biowin6 (MITI Non-Linear Model): 0.2678

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2436

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): 13.1 Pa (0.0981 mm Hg)

Log Koa (Koawin est ): 4.481

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

Mackay model : 2.29E-007

Octanol/air (Koa) model: 7.43E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.28E-006

Mackay model : 1.83E-005

Octanol/air (Koa) model: 5.94E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 179.8301 E-12 cm3/molecule-sec

Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.714 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):

1.33E-005 (Junge-Pankow, Mackay avg)

5.94E-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 : 35.77 L/kg (Kow method)

Log Koc: 1.553 (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 = 0.398 (BCF = 2.498 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0517 days (HL = 0.08879 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.286 (BCF = 1.933)

Log BAF Arnot-Gobas method (upper trophic) = 0.286 (BAF = 1.933)

log Kow used: 1.11 (estimated)

Volatilization from Water:

Henry LC: 1.04E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 71.63 hours (2.985 days)

Half-Life from Model Lake : 886.2 hours (36.93 days)

Removal In Wastewater Treatment:

Total removal: 2.47 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 percent

Total to Air: 0.58 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0899 0.577 1000

Water 40.4 360 1000

Soil 59.4 720 1000

Sediment 0.091 3.24e+003 0

Persistence Time: 352 hr

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