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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