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CAS Number: 9011-13-6
SMILES : O=C1C(CC(C3C(CC(C5CC(=O)(OC5(=O)))c4ccccc4)C(=O)(OC3(=O)))c2ccccc2)CC
(=O)(O1)
CHEM : 2,5-Furandione, polymer with ethenylbenzene
MOL FOR: C28 H24 O9
MOL WT : 504.50
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 619.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 260.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.9E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 7.87E-012 (Modified Grain method)
Subcooled liquid VP: 2.21E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.95E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001305
log Kow used: 6.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1513 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.56E-014 atm-m3/mole (2.59E-009 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: 3.001E-011 atm-m3/mole (3.041E-006 Pa-m3/mole)
VP: 5.9E-014 mm Hg (source: MPBPVP)
WS: 0.00131 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.69 (KowWin est)
Log Kaw used: -11.980 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.670
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8729
Biowin2 (Non-Linear Model) : 0.6450
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9786 (months )
Biowin4 (Primary Survey Model) : 2.9926 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5380
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1252
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): 2.95E-009 Pa (2.21E-011 mm Hg)
Log Koa (Koawin est ): 18.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E+003
Octanol/air (Koa) model: 1.15E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.7331 E-12 cm3/molecule-sec
Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.191 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.744E+006 L/kg (MCI method)
Log Koc: 6.676 (MCI method)
Koc : 1.469E+004 L/kg (Kow method)
Log Koc: 4.167 (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 v3.01):
Log BCF from regression-based method = 4.079 (BCF = 1.199e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4522 days (HL = 0.3531 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.872 (BCF = 74.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.884 (BAF = 76.63)
log Kow used: 6.69 (estimated)
Volatilization from Water:
Henry LC: 2.56E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.137E+010 hours (2.14E+009 days)
Half-Life from Model Lake : 5.604E+011 hours (2.335E+010 days)
Removal In Wastewater Treatment:
Total removal: 93.65 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.87 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 0.00383 12.4 1000
Water 1.24 1.44e+003 1000
Soil 42.2 2.88e+003 1000
Sediment 56.5 1.3e+004 0
Persistence Time: 6.1e+003 hr