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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