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CAS Number: 80445-58-5

SMILES : CC(=C)C(=O)CCc1cocc1

CHEM : 5-(furan-3-yl)-2-methylpent-1-en-3-one

MOL FOR: C10 H12 O2

MOL WT : 164.21

------------------------------ 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) = 2.52

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

Boiling Pt (deg C): 227.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 19.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0905 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 457.4

log Kow used: 2.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 143.02 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 : 4.38E-006 atm-m3/mole (4.44E-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: 4.275E-005 atm-m3/mole (4.332E+000 Pa-m3/mole)

VP: 0.0905 mm Hg (source: MPBPVP)

WS: 457 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.52 (KowWin est)

Log Kaw used: -3.747 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.267

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7309

Biowin2 (Non-Linear Model) : 0.6902

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7390 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5201 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3725

Biowin6 (MITI Non-Linear Model): 0.3454

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1645

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): 11.3 Pa (0.085 mm Hg)

Log Koa (Koawin est ): 6.267

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

Mackay model : 2.65E-007

Octanol/air (Koa) model: 4.54E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.56E-006

Mackay model : 2.12E-005

Octanol/air (Koa) model: 3.63E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 151.5366 E-12 cm3/molecule-sec

Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.847 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.54E-005 (Junge-Pankow, Mackay avg)

3.63E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 276.3 L/kg (MCI method)

Log Koc: 2.441 (MCI method)

Koc : 327 L/kg (Kow method)

Log Koc: 2.515 (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 = 1.332 (BCF = 21.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6118 days (HL = 0.2444 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.409 (BCF = 25.64)

Log BAF Arnot-Gobas method (upper trophic) = 1.409 (BAF = 25.64)

log Kow used: 2.52 (estimated)

Volatilization from Water:

Henry LC: 4.38E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 172.6 hours (7.192 days)

Half-Life from Model Lake : 1990 hours (82.93 days)

Removal In Wastewater Treatment:

Total removal: 3.39 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.05 percent

Total to Air: 0.24 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0796 1.58 1000

Water 20.4 900 1000

Soil 79.2 1.8e+003 1000

Sediment 0.32 8.1e+003 0

Persistence Time: 978 hr

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