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CAS Num: 000699-17-2
SMILES : O=C(CCc(occ1)c1)C
CHEM : 2-Butanone, 4-(2-furanyl)-
MOL FOR: C8 H10 O2
MOL WT : 138.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 1.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 0.31 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 41.4 (Mean VP of Antoine & Grain methods)
BP (exp database): 203 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6189
log Kow used: 1.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7416.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.30E-006 atm-m3/mole (5.37E-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: 9.106E-006 atm-m3/mole (9.227E-001 Pa-m3/mole)
VP: 0.31 mm Hg (source: MPBPVP)
WS: 6.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.33 (KowWin est)
Log Kaw used: -3.664 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.994
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7433
Biowin2 (Non-Linear Model) : 0.7633
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7965 (weeks )
Biowin4 (Primary Survey Model) : 3.5576 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4376
Biowin6 (MITI Non-Linear Model): 0.5138
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0175
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): 38 Pa (0.285 mm Hg)
Log Koa (Koawin est ): 4.994
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.89E-008
Octanol/air (Koa) model: 2.42E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.85E-006
Mackay model : 6.32E-006
Octanol/air (Koa) model: 1.94E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.2426 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.220 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.58E-006 (Junge-Pankow, Mackay avg)
1.94E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 92.6 L/kg (MCI method)
Log Koc: 1.967 (MCI method)
Koc : 71.84 L/kg (Kow method)
Log Koc: 1.856 (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 = 0.547 (BCF = 3.523 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1087 days (HL = 0.07786 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.407 (BCF = 2.552)
Log BAF Arnot-Gobas method (upper trophic) = 0.407 (BAF = 2.552)
log Kow used: 1.33 (estimated)
Volatilization from Water:
Henry LC: 5.3E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 131.1 hours (5.46 days)
Half-Life from Model Lake : 1528 hours (63.68 days)
Removal In Wastewater Treatment:
Total removal: 2.23 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.274 2.44 1000
Water 28.4 360 1000
Soil 71.2 720 1000
Sediment 0.158 3.24e+003 0
Persistence Time: 431 hr