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CAS Number: 72909-34-3
SMILES : c1c(c2c(C(=O)C(=O)c3c2nc(c3)C(=O)O)nc1C(=O)O)C(=O)O
CHEM :
MOL FOR: C14 H6 N2 O8
MOL WT : 330.21
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 642.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 279.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.93E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.19E-012 (Modified Grain method)
Subcooled liquid VP: 5.72E-012 mm Hg (25 deg C, Mod-Grain method)
: 7.62E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 211.8
log Kow used: 0.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 209.68 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles -acid
Pyridine-alpha-Acid -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.84E-029 atm-m3/mole (4.91E-024 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: 1.832E-017 atm-m3/mole (1.856E-012 Pa-m3/mole)
VP: 8.93E-015 mm Hg (source: MPBPVP)
WS: 212 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.56 (KowWin est)
Log Kaw used: -26.704 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.264
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9664
Biowin2 (Non-Linear Model) : 0.9811
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5189 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3758 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8436
Biowin6 (MITI Non-Linear Model): 0.5270
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 2.0830
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): 7.63E-010 Pa (5.72E-012 mm Hg)
Log Koa (Koawin est ): 27.264
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.93E+003
Octanol/air (Koa) model: 4.51E+014
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 = 10.6046 E-12 cm3/molecule-sec
Half-Life = 1.009 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.103 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 20.21 L/kg (MCI method)
Log Koc: 1.306 (MCI method)
Koc : 1.525 L/kg (Kow method)
Log Koc: 0.183 (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) = -3.1602 days (HL = 0.0006915 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.017 (BCF = 0.9609)
Log BAF Arnot-Gobas method (upper trophic) = -0.017 (BAF = 0.9609)
log Kow used: 0.56 (estimated)
Volatilization from Water:
Henry LC: 4.84E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.198E+025 hours (9.159E+023 days)
Half-Life from Model Lake : 2.398E+026 hours (9.992E+024 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 1.61e-016 24.2 1000
Water 29.1 900 1000
Soil 70.9 1.8e+003 1000
Sediment 0.0834 8.1e+003 0
Persistence Time: 1.27e+003 hr