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CAS Number: 89-05-4
SMILES : O=C(O)c(c(cc(c1C(=O)O)C(=O)O)C(=O)O)c1
CHEM : 1,2,4,5-Benzenetetracarboxylic acid
MOL FOR: C10 H6 O8
MOL WT : 254.15
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 0.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 516.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 220.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.82E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.42E-009 (Modified Grain method)
MP (exp database): 276 deg C
Subcooled liquid VP: 1.06E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.42E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.675e+004
log Kow used: 0.15 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.4e+004 mg/L (16 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23041 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.84E-022 atm-m3/mole (8.96E-017 Pa-m3/mole)
Group Method: 2.81E-023 atm-m3/mole (2.85E-018 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.634E-016 atm-m3/mole (3.682E-011 Pa-m3/mole)
VP: 1.82E-011 mm Hg (source: MPBPVP)
WS: 1.68E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.15 (KowWin est)
Log Kaw used: -19.442 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.592
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3340
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9890 (weeks )
Biowin4 (Primary Survey Model) : 3.5121 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4803
Biowin6 (MITI Non-Linear Model): 0.9946
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.7075
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): 1.41E-006 Pa (1.06E-008 mm Hg)
Log Koa (Koawin est ): 19.592
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12
Octanol/air (Koa) model: 9.59E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.987
Mackay model : 0.994
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.0999 E-12 cm3/molecule-sec
Half-Life = 5.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 61.123 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.991 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1891 L/kg (MCI method)
Log Koc: 3.277 (MCI method)
Koc : 1.733 L/kg (Kow method)
Log Koc: 0.239 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0381 days (HL = 0.00916 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.030 (BCF = 0.933)
Log BAF Arnot-Gobas method (upper trophic) = -0.030 (BAF = 0.933)
log Kow used: 0.15 (estimated)
Volatilization from Water:
Henry LC: 2.81E-023 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.322E+019 hours (1.384E+018 days)
Half-Life from Model Lake : 3.624E+020 hours (1.51E+019 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 2.83e-013 122 1000
Water 16 360 1000
Soil 83 720 1000
Sediment 0.995 3.24e+003 0
Persistence Time: 788 hr