pyrazinamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.53
    Log Kow (Exper. database match) =  -0.60
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-005  (Modified Grain method)
    MP  (exp database):  192 deg C
    Subcooled liquid VP: 0.00154 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.558e+004
       log Kow used: -0.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.5e+004 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  15000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.839E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (exp database)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8991
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8729  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8755  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4972
   Biowin6 (MITI Non-Linear Model):   0.5542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0181
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.205 Pa (0.00154 mm Hg)
  Log Koa (Koawin est  ): 9.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000527 
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.0913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2097 E-12 cm3/molecule-sec
      Half-Life =     4.841 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000847 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.589
      Log Koc:  0.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.60 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.414E+008  hours   (2.256E+007 days)
    Half-Life from Model Lake : 5.906E+009  hours   (2.461E+008 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       2.84e-005       116          1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr