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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

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