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CAS Num: 025790-35-6
SMILES : O=C(c(occ1)c1)CC(=O)C
CHEM : 1,3-Butanedione, 1-(2-furanyl)-
MOL FOR: C8 H8 O3
MOL WT : 152.15
------------------------------ 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) = -0.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 232.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0515 (Modified Grain method)
VP (Pa, 25 deg C) : 6.87 (Modified Grain method)
Subcooled liquid VP: 0.0642 mm Hg (25 deg C, Mod-Grain method)
: 8.55 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.267e+005
log Kow used: -0.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8149e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Diketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.59E-009 atm-m3/mole (6.67E-004 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: 8.137E-008 atm-m3/mole (8.245E-003 Pa-m3/mole)
VP: 0.0515 mm Hg (source: MPBPVP)
WS: 1.27E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.27 (KowWin est)
Log Kaw used: -6.570 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.300
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6888
Biowin2 (Non-Linear Model) : 0.4855
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8180 (weeks )
Biowin4 (Primary Survey Model) : 3.5838 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5695
Biowin6 (MITI Non-Linear Model): 0.6478
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2876
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): 8.56 Pa (0.0642 mm Hg)
Log Koa (Koawin est ): 6.300
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.5E-007
Octanol/air (Koa) model: 4.9E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.27E-005
Mackay model : 2.8E-005
Octanol/air (Koa) model: 3.92E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.5468 E-12 cm3/molecule-sec
Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.418 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.03E-005 (Junge-Pankow, Mackay avg)
3.92E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.26 L/kg (MCI method)
Log Koc: 1.052 (MCI method)
Koc : 14.69 L/kg (Kow method)
Log Koc: 1.167 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6596 days (HL = 0.0219 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9196)
Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9196)
log Kow used: -0.27 (estimated)
Volatilization from Water:
Henry LC: 6.59E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.096E+005 hours (4566 days)
Half-Life from Model Lake : 1.196E+006 hours (4.982E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.118 6.84 1000
Water 31.2 360 1000
Soil 68.6 720 1000
Sediment 0.072 3.24e+003 0
Persistence Time: 586 hr