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CAS Number: 823-82-5
SMILES : o1c(C(=O))ccc1C=O
CHEM : furan-2,5-dicarbaldehyde
MOL FOR: C6 H4 O3
MOL WT : 124.10
------------------------------ 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) = 0.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 217.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.152 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 20.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.29e+004
log Kow used: 0.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8475e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Poly)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.34E-008 atm-m3/mole (3.38E-003 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: 7.544E-007 atm-m3/mole (7.644E-002 Pa-m3/mole)
VP: 0.152 mm Hg (source: MPBPVP)
WS: 3.29E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.55 (KowWin est)
Log Kaw used: -5.865 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2577
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9696 (weeks )
Biowin4 (Primary Survey Model) : 4.0620 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1822
Biowin6 (MITI Non-Linear Model): 0.9907
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8904
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): 18.8 Pa (0.141 mm Hg)
Log Koa (Koawin est ): 6.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.6E-007
Octanol/air (Koa) model: 6.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.76E-006
Mackay model : 1.28E-005
Octanol/air (Koa) model: 5.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.5208 E-12 cm3/molecule-sec
Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.168 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.26E-006 (Junge-Pankow, Mackay avg)
5.11E-005 (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 : 5.899 L/kg (Kow method)
Log Koc: 0.771 (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) = -1.0178 days (HL = 0.09599 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.076 (BCF = 1.192)
Log BAF Arnot-Gobas method (upper trophic) = 0.076 (BAF = 1.192)
log Kow used: 0.55 (estimated)
Volatilization from Water:
Henry LC: 3.34E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.953E+004 hours (813.7 days)
Half-Life from Model Lake : 2.131E+005 hours (8881 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.404 6.34 1000
Water 42.1 360 1000
Soil 57.5 720 1000
Sediment 0.0787 3.24e+003 0
Persistence Time: 441 hr