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CAS Number: 22940-86-9
SMILES : Cc1cc(c(o1)C(=O)C)C
CHEM : 1-(3,5-dimethylfuran-2-yl)ethanone
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) = 1.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 195.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.46 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 61.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2072
log Kow used: 1.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6874.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-005 atm-m3/mole (1.21E+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: 4.036E-005 atm-m3/mole (4.090E+000 Pa-m3/mole)
VP: 0.46 mm Hg (source: MPBPVP)
WS: 2.07E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.89 (KowWin est)
Log Kaw used: -3.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.203
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7979
Biowin2 (Non-Linear Model) : 0.8517
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7217 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4891 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5104
Biowin6 (MITI Non-Linear Model): 0.5310
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4744
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): 55.9 Pa (0.419 mm Hg)
Log Koa (Koawin est ): 5.203
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.37E-008
Octanol/air (Koa) model: 3.92E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.94E-006
Mackay model : 4.3E-006
Octanol/air (Koa) model: 3.13E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.3740 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 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)
3.13E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 74.73 L/kg (MCI method)
Log Koc: 1.873 (MCI method)
Koc : 146.6 L/kg (Kow method)
Log Koc: 2.166 (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 = 0.329 (BCF = 2.133 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1543 days (HL = 0.0701 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.777 (BCF = 5.978)
Log BAF Arnot-Gobas method (upper trophic) = 0.777 (BAF = 5.978)
log Kow used: 1.89 (estimated)
Volatilization from Water:
Henry LC: 1.19E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 59.03 hours (2.46 days)
Half-Life from Model Lake : 742.6 hours (30.94 days)
Removal In Wastewater Treatment:
Total removal: 2.81 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0853 1.28 1000
Water 26.2 900 1000
Soil 73.6 1.8e+003 1000
Sediment 0.144 8.1e+003 0
Persistence Time: 822 hr