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CAS Num: 000059-67-6

SMILES : O=C(O)c(cccn1)c1

CHEM : 3-Pyridinecarboxylic acid

MOL FOR: C6 H5 N1 O2

MOL WT : 123.11

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 0.69

Log Kow (Exper. database match) = 0.36

Exper. Ref: SANGSTER (1993)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 257.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 63.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.36E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0125 (Modified Grain method)

MP (exp database): 236.6 deg C

Subcooled liquid VP: 0.018 mm Hg (25 deg C, Mod-Grain method)

: 2.4 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 4.815e+004

log Kow used: 0.36 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.8e+004 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9678.1 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 : 1.42E-010 atm-m3/mole (1.44E-005 Pa-m3/mole)

Group Method: 5.11E-011 atm-m3/mole (5.18E-006 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: 3.149E-010 atm-m3/mole (3.191E-005 Pa-m3/mole)

VP: 9.36E-005 mm Hg (source: MPBPVP)

WS: 4.82E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.36 (exp database)

Log Kaw used: -8.236 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.596

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7112

Biowin2 (Non-Linear Model) : 0.8854

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8008 (weeks )

Biowin4 (Primary Survey Model) : 3.6591 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7222

Biowin6 (MITI Non-Linear Model): 0.8080

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3610

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): 2.4 Pa (0.018 mm Hg)

Log Koa (Koawin est ): 8.596

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.25E-006

Octanol/air (Koa) model: 9.68E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.51E-005

Mackay model : 0.0001

Octanol/air (Koa) model: 0.00769

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.6570 E-12 cm3/molecule-sec

Half-Life = 16.280 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.26E-005 (Junge-Pankow, Mackay avg)

0.00769 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.144 L/kg (MCI method)

Log Koc: 0.911 (MCI method)

Koc : 3.398 L/kg (Kow method)

Log Koc: 0.531 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5787 days (HL = 0.02638 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.008 (BCF = 1.017)

Log BAF Arnot-Gobas method (upper trophic) = 0.008 (BAF = 1.017)

log Kow used: 0.36 (expkow database)

Volatilization from Water:

Henry LC: 5.11E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.271E+007 hours (5.297E+005 days)

Half-Life from Model Lake : 1.387E+008 hours (5.779E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.86 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 0.00111 391 1000

Water 31.6 360 1000

Soil 68.3 720 1000

Sediment 0.0687 3.24e+003 0

Persistence Time: 632 hr

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