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CAS Number: 108811-61-6

SMILES : CC(=O)C=Cc1ccco1

CHEM : (Z)-4-furan-2-ylbut-3-en-2-one

MOL FOR: C8 H8 O2

MOL WT : 136.15

------------------------------ 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) = 1.41

Log Kow (Exper. database match) = 1.35

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 201.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 5.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.229 (Modified Grain method)

VP (Pa, 25 deg C) : 30.5 (Modified Grain method)

MP (exp database): 39.5 deg C

BP (exp database): 113 @ 10 mm Hg deg C

Subcooled liquid VP: 0.31 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 6109

log Kow used: 1.35 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1829.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 1.17E-006 atm-m3/mole (1.18E-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: 6.715E-006 atm-m3/mole (6.804E-001 Pa-m3/mole)

VP: 0.229 mm Hg (source: MPBPVP)

WS: 6.11E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.35 (exp database)

Log Kaw used: -4.320 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.670

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6896

Biowin2 (Non-Linear Model) : 0.6508

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8758 (weeks )

Biowin4 (Primary Survey Model) : 3.6291 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4623

Biowin6 (MITI Non-Linear Model): 0.4664

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0687

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): 41.3 Pa (0.31 mm Hg)

Log Koa (Koawin est ): 5.670

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

Mackay model : 7.26E-008

Octanol/air (Koa) model: 1.15E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.62E-006

Mackay model : 5.81E-006

Octanol/air (Koa) model: 9.19E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 88.9383 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 95.7783 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.443 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.340 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.835000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

4.21E-006 (Junge-Pankow, Mackay avg)

9.19E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 92.6 L/kg (MCI method)

Log Koc: 1.967 (MCI method)

Koc : 73.69 L/kg (Kow method)

Log Koc: 1.867 (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 = 0.558 (BCF = 3.612 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7665 days (HL = 0.1712 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.466 (BCF = 2.925)

Log BAF Arnot-Gobas method (upper trophic) = 0.466 (BAF = 2.925)

log Kow used: 1.35 (expkow database)

Volatilization from Water:

Henry LC: 1.17E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 585.1 hours (24.38 days)

Half-Life from Model Lake : 6481 hours (270 days)

Removal In Wastewater Treatment:

Total removal: 2.00 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.241 2.22 1000

Water 28.5 360 1000

Soil 71.1 720 1000

Sediment 0.158 3.24e+003 0

Persistence Time: 436 hr

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