CAS Number: 6784-62-9
SMILES : CC(=O)Cc1nccnc1
CHEM   : 1-pyrazin-2-ylpropan-2-one
MOL FOR: C7 H8 N2 O1 
MOL WT : 136.15
------------------------------ 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) =  -0.58
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  227.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.057  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.6  (Modified Grain method)
    Subcooled liquid VP: 0.0833 mm Hg (25 deg C, Mod-Grain method)
                       : 11.1 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.717e+005
       log Kow used: -0.58 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1121e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Benzyl Ketones 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.17E-009  atm-m3/mole  (2.20E-004 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:  3.758E-008 atm-m3/mole  (3.808E-003 Pa-m3/mole)
      VP:   0.057 mm Hg (source: MPBPVP)
      WS:   2.72E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -7.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.472
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7442
   Biowin2 (Non-Linear Model)     :   0.7684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8010  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3942
   Biowin6 (MITI Non-Linear Model):   0.4216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0435
 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):  11.1 Pa (0.0833 mm Hg)
  Log Koa (Koawin est  ): 6.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-007 
       Octanol/air (Koa) model:  7.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.76E-006 
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  5.82E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3740 E-12 cm3/molecule-sec
      Half-Life =     7.784 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    93.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.57E-005 (Junge-Pankow, Mackay avg)
      5.82E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  23.45  L/kg (MCI method)
      Log Koc:  1.370       (MCI method)
      Koc    :  15.79  L/kg (Kow method)
      Log Koc:  1.198       (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) = -1.3587 days (HL = 0.04378 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.9109)
   Log BAF Arnot-Gobas method (upper trophic) = -0.041 (BAF = 0.9109)
       log Kow used: -0.58 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.148E+005  hours   (1.312E+004 days)
    Half-Life from Model Lake : 3.435E+006  hours   (1.431E+005 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       0.0431          187          1000       
   Water     25.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 679 hr