CAS Number: 83-07-8
SMILES : O=C1N(c2ccccc2)N(C)C(C)=C1N
CHEM   : 3H-Pyrazol-3-one, 4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-
MOL FOR: C11 H13 N3 O1 
MOL WT : 203.25
------------------------------ 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) =  -0.07
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  367.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00102  (Modified Grain method)
    MP  (exp database):  109 deg C
    Subcooled liquid VP: 5.09E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00678 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2379
       log Kow used: -0.07 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.28e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Amides 
       Vinyl/Allyl Amines
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.85E-012  atm-m3/mole  (2.89E-007 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:  8.566E-010 atm-m3/mole  (8.679E-005 Pa-m3/mole)
      VP:   7.62E-006 mm Hg (source: MPBPVP)
      WS:   2.38E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -9.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.864
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9327
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1827
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5953
 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):  0.00679 Pa (5.09E-005 mm Hg)
  Log Koa (Koawin est  ): 9.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000442 
       Octanol/air (Koa) model:  0.00179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  0.126 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6773 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.637 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.0249 (Junge-Pankow, Mackay avg)
      0.126 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  133.7  L/kg (MCI method)
      Log Koc:  2.126       (MCI method)
      Koc    :  6.246  L/kg (Kow method)
      Log Koc:  0.796       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8827 days (HL = 0.131 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.014 (BCF = 0.9689)
   Log BAF Arnot-Gobas method (upper trophic) = -0.014 (BAF = 0.9689)
       log Kow used: -0.07 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.929E+008  hours   (1.22E+007 days)
    Half-Life from Model Lake : 3.195E+009  hours   (1.331E+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       5.2e-005        4.33         1000       
   Water     18.6            360          1000       
   Soil      81.3            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 754 hr