SMILES : O=C(c(occ1)c1)C
CHEM : Ethanone, 1-(2-furanyl)-
CAS NUM: 001192-62-7
MOL FOR: C6 H6 O2
MOL WT : 110.11
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.80
Log Kow (Exper. database match) = 0.52
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 153.08 (Adapted Stein & Brown method)
Melting Pt (deg C): -17.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.947 (Modified Grain method)
MP (exp database): 33 deg C
BP (exp database): 175 deg C
Subcooled liquid VP: 1.12 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.91e+004
log Kow used: 0.52 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 61573 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.79E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.509E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.52 (exp database)
Log Kaw used: -3.398 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.918
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7020
Biowin2 (Non-Linear Model) : 0.7295
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9334 (weeks )
Biowin4 (Primary Survey Model) : 3.6667 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5274
Biowin6 (MITI Non-Linear Model): 0.6365
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0783
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): 149 Pa (1.12 mm Hg)
Log Koa (Koawin est ): 3.918
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E-008
Octanol/air (Koa) model: 2.03E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.26E-007
Mackay model : 1.61E-006
Octanol/air (Koa) model: 1.63E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.0214 E-12 cm3/molecule-sec
Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.467 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1.17E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 25.05
Log Koc: 1.399
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.52 (expkow database)
Volatilization from Water:
Henry LC: 9.79E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 97.2 hours (4.05 days)
Half-Life from Model Lake : 784.3 hours (32.68 days)
Removal In Wastewater Treatment:
Total removal: 2.40 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.09 6.93 1000
Water 47 360 1000
Soil 51.8 720 1000
Sediment 0.0886 3.24e+003 0
Persistence Time: 325 hr