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CAS Number: 4208-57-5

SMILES : CCCC(=O)c1ccco1

CHEM : 1-furan-2-ylbutan-1-one

MOL FOR: C8 H10 O2

MOL WT : 138.17

------------------------------ 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) = 1.78

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

Boiling Pt (deg C): 195.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 6.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.459 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 61.2 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2584

log Kow used: 1.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6515 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.73E-005 atm-m3/mole (1.75E+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: 3.229E-005 atm-m3/mole (3.272E+000 Pa-m3/mole)

VP: 0.459 mm Hg (source: MPBPVP)

WS: 2.58E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.78 (KowWin est)

Log Kaw used: -3.150 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.930

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6886

Biowin2 (Non-Linear Model) : 0.6442

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8714 (weeks )

Biowin4 (Primary Survey Model) : 3.6262 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5427

Biowin6 (MITI Non-Linear Model): 0.6478

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1303

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): 55.9 Pa (0.419 mm Hg)

Log Koa (Koawin est ): 4.930

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

Mackay model : 5.37E-008

Octanol/air (Koa) model: 2.09E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.94E-006

Mackay model : 4.3E-006

Octanol/air (Koa) model: 1.67E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 41.5909 E-12 cm3/molecule-sec

Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.086 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.12E-006 (Junge-Pankow, Mackay avg)

1.67E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 98.9 L/kg (MCI method)

Log Koc: 1.995 (MCI method)

Koc : 127.4 L/kg (Kow method)

Log Koc: 2.105 (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 = 0.255 (BCF = 1.798 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7895 days (HL = 0.1624 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.781 (BCF = 6.038)

Log BAF Arnot-Gobas method (upper trophic) = 0.781 (BAF = 6.038)

log Kow used: 1.78 (estimated)

Volatilization from Water:

Henry LC: 1.73E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 40.98 hours (1.708 days)

Half-Life from Model Lake : 545.6 hours (22.73 days)

Removal In Wastewater Treatment:

Total removal: 3.02 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.98 percent

Total to Air: 0.95 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.702 6.17 1000

Water 27.7 360 1000

Soil 71.5 720 1000

Sediment 0.161 3.24e+003 0

Persistence Time: 424 hr

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