CAS Number: 67-51-6
SMILES : n(nc(c1)C)c1C
CHEM   : 1H-Pyrazole, 3,5-dimethyl-
MOL FOR: C5 H8 N2 
MOL WT : 96.13
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  1.15
    Log Kow (Exper. database match) =  1.01
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  215.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0209  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.79  (Modified Grain method)
    MP  (exp database):  107.5 deg C
    BP  (exp database):  218 deg C
    Subcooled liquid VP: 0.135 mm Hg (25 deg C, Mod-Grain method)
                       : 18 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.646e+004
       log Kow used: 1.01 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16857 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Pyrazoles/Pyrroles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.50E-006  atm-m3/mole  (4.56E-001 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:  1.606E-007 atm-m3/mole  (1.627E-002 Pa-m3/mole)
      VP:   0.0209 mm Hg (source: MPBPVP)
      WS:   1.65E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (exp database)
  Log Kaw used:  -3.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.745
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8111
   Biowin2 (Non-Linear Model)     :   0.9426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8370  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5173
   Biowin6 (MITI Non-Linear Model):   0.6189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 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):  18 Pa (0.135 mm Hg)
  Log Koa (Koawin est  ): 4.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  1.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-006 
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  1.09E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      9.68E-006 (Junge-Pankow, Mackay avg)
      1.09E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  52.15  L/kg (MCI method)
      Log Koc:  1.717       (MCI method)
      Koc    :  76.24  L/kg (Kow method)
      Log Koc:  1.882       (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 = 0.333 (BCF = 2.155 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0250 days (HL = 0.09441 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.241 (BCF = 1.74)
   Log BAF Arnot-Gobas method (upper trophic) = 0.241 (BAF = 1.74)
       log Kow used: 1.01 (expkow database)
 
 Volatilization from Water:
    Henry LC:  4.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      128.6  hours   (5.357 days)
    Half-Life from Model Lake :       1485  hours   (61.86 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           1.28         1000       
   Water     30.8            360          1000       
   Soil      68.9            720          1000       
   Sediment  0.123           3.24e+003    0          
     Persistence Time: 415 hr