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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