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CAS Number: 98-97-5

SMILES : c1nccnc1C(=O)O

CHEM : Pyrazinoic acid

MOL FOR: C5 H4 N2 O2

MOL WT : 124.10

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

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 v1.67 estimate) = -0.18

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

Boiling Pt (deg C): 265.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.58E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0114 (Modified Grain method)

MP (exp database): 225 dec deg C

Subcooled liquid VP: 0.0119 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.376e+005

log Kow used: -0.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.9948e+005 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 : 5.87E-011 atm-m3/mole (5.95E-006 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: 1.018E-010 atm-m3/mole (1.032E-005 Pa-m3/mole)

VP: 8.58E-005 mm Hg (source: MPBPVP)

WS: 1.38E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.18 (KowWin est)

Log Kaw used: -8.620 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.440

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8653

Biowin2 (Non-Linear Model) : 0.9751

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0128 (weeks )

Biowin4 (Primary Survey Model) : 3.6764 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7446

Biowin6 (MITI Non-Linear Model): 0.8518

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8154

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): 1.59 Pa (0.0119 mm Hg)

Log Koa (Koawin est ): 8.440

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

Mackay model : 1.89E-006

Octanol/air (Koa) model: 6.76E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.83E-005

Mackay model : 0.000151

Octanol/air (Koa) model: 0.00538

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.6052 E-12 cm3/molecule-sec

Half-Life = 17.675 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00011 (Junge-Pankow, Mackay avg)

0.00538 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.192 L/kg (MCI method)

Log Koc: 0.622 (MCI method)

Koc : 2.848 L/kg (Kow method)

Log Koc: 0.455 (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) = -1.1110 days (HL = 0.07745 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.024 (BCF = 0.9465)

Log BAF Arnot-Gobas method (upper trophic) = -0.024 (BAF = 0.9465)

log Kow used: -0.18 (estimated)

Volatilization from Water:

Henry LC: 5.87E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.111E+007 hours (4.63E+005 days)

Half-Life from Model Lake : 1.212E+008 hours (5.051E+006 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 0.00132 424 1000

Water 34.5 360 1000

Soil 65.4 720 1000

Sediment 0.0692 3.24e+003 0

Persistence Time: 610 hr

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