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CAS Number: 100-26-5
SMILES : O=C(O)c(ccc(n1)C(=O)O)c1
CHEM : 2,5-Pyridinedicarboxylic acid
MOL FOR: C7 H5 N1 O4
MOL WT : 167.12
------------------------------ 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) = 0.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 356.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.91E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.87E-005 (Modified Grain method)
MP (exp database): 254 deg C
Subcooled liquid VP: 9.1E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0121 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.079e+004
log Kow used: 0.57 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1200 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 990.21 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyridine-alpha-Acid -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.86E-015 atm-m3/mole (2.89E-010 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: 3.078E-012 atm-m3/mole (3.119E-007 Pa-m3/mole)
VP: 2.91E-007 mm Hg (source: MPBPVP)
WS: 2.08E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.57 (KowWin est)
Log Kaw used: -12.932 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.502
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8671
Biowin2 (Non-Linear Model) : 0.9790
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7914 (weeks )
Biowin4 (Primary Survey Model) : 3.6034 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9601
Biowin6 (MITI Non-Linear Model): 0.9235
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.7220
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): 0.0121 Pa (9.1E-005 mm Hg)
Log Koa (Koawin est ): 13.502
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000247
Octanol/air (Koa) model: 7.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00885
Mackay model : 0.0194
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.0774 E-12 cm3/molecule-sec
Half-Life = 9.928 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 119.134 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0141 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.98 L/kg (MCI method)
Log Koc: 1.591 (MCI method)
Koc : 4.44 L/kg (Kow method)
Log Koc: 0.647 (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) = -1.8943 days (HL = 0.01276 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.010 (BCF = 1.023)
Log BAF Arnot-Gobas method (upper trophic) = 0.010 (BAF = 1.023)
log Kow used: 0.57 (estimated)
Volatilization from Water:
Henry LC: 2.86E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.646E+011 hours (1.103E+010 days)
Half-Life from Model Lake : 2.887E+012 hours (1.203E+011 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 6.73e-008 238 1000
Water 23 360 1000
Soil 76.9 720 1000
Sediment 0.0794 3.24e+003 0
Persistence Time: 707 hr