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CAS Number: 4100-80-5
SMILES : O=C(OC(=O)C1)C1C
CHEM : 2,5-Furandione, dihydro-3-methyl-
MOL FOR: C5 H6 O3
MOL WT : 114.10
------------------------------ 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) = 1.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 168.88 (Adapted Stein & Brown method)
Melting Pt (deg C): -44.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0388 (Modified Grain method)
VP (Pa, 25 deg C) : 5.17 (Modified Grain method)
MP (exp database): 34 deg C
BP (exp database): 239 deg C
VP (exp database): 3.09E-02 mm Hg (4.12E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.0379 mm Hg (25 deg C, exp database VP )
: 5.06 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9421
log Kow used: 1.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.894e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.09E-005 atm-m3/mole (2.11E+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: 6.183E-007 atm-m3/mole (6.265E-002 Pa-m3/mole)
VP: 0.0388 mm Hg (source: MPBPVP)
WS: 9.42E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.23 (KowWin est)
Log Kaw used: -3.068 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.298
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6932
Biowin2 (Non-Linear Model) : 0.8003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9470 (weeks )
Biowin4 (Primary Survey Model) : 3.6831 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4053
Biowin6 (MITI Non-Linear Model): 0.3448
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6759
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): 5.05 Pa (0.0379 mm Hg)
Log Koa (Koawin est ): 4.298
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.94E-007
Octanol/air (Koa) model: 4.88E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.14E-005
Mackay model : 4.75E-005
Octanol/air (Koa) model: 3.9E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.8686 E-12 cm3/molecule-sec
Half-Life = 12.314 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.45E-005 (Junge-Pankow, Mackay avg)
3.9E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 14.02 L/kg (Kow method)
Log Koc: 1.147 (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 = 0.477 (BCF = 3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0983 days (HL = 0.07974 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.346 (BCF = 2.216)
Log BAF Arnot-Gobas method (upper trophic) = 0.346 (BAF = 2.216)
log Kow used: 1.23 (estimated)
Volatilization from Water:
Henry LC: 2.09E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 31.01 hours (1.292 days)
Half-Life from Model Lake : 427.9 hours (17.83 days)
Removal In Wastewater Treatment:
Total removal: 3.04 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 1.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.69 295 1000
Water 44.1 360 1000
Soil 46.1 720 1000
Sediment 0.0826 3.24e+003 0
Persistence Time: 341 hr