CAS Number: 38917-61-2
SMILES : CC1CCc2nc(cnc12)C
CHEM   : 2,5-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyrazine
MOL FOR: C9 H12 N2 
MOL WT : 148.21
------------------------------ 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) =  2.38
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  231.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0412  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.49  (Modified Grain method)
    Subcooled liquid VP: 0.0681 mm Hg (25 deg C, Mod-Grain method)
                       : 9.08 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  719
       log Kow used: 2.38 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3607.2 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.05E-006  atm-m3/mole  (3.09E-001 Pa-m3/mole)
   Group Method:   4.77E-009  atm-m3/mole  (4.83E-004 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.117E-005 atm-m3/mole  (1.132E+000 Pa-m3/mole)
      VP:   0.0412 mm Hg (source: MPBPVP)
      WS:   719 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -3.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.284
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8410
   Biowin2 (Non-Linear Model)     :   0.9331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2756
   Biowin6 (MITI Non-Linear Model):   0.2826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0339
 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):  9.08 Pa (0.0681 mm Hg)
  Log Koa (Koawin est  ): 6.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E-007 
       Octanol/air (Koa) model:  4.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-005 
       Mackay model           :  2.64E-005 
       Octanol/air (Koa) model:  3.78E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2655 E-12 cm3/molecule-sec
      Half-Life =     2.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.92E-005 (Junge-Pankow, Mackay avg)
      3.78E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  563.7  L/kg (MCI method)
      Log Koc:  2.751       (MCI method)
      Koc    :  436.5  L/kg (Kow method)
      Log Koc:  2.640       (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 = 1.236 (BCF = 17.23 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8610 days (HL = 0.1377 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.223 (BCF = 16.71)
   Log BAF Arnot-Gobas method (upper trophic) = 1.223 (BAF = 16.71)
       log Kow used: 2.38 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      234.9  hours   (9.789 days)
    Half-Life from Model Lake :       2665  hours   (111 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.69  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            48.7         1000       
   Water     18.6            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.579           8.1e+003     0          
     Persistence Time: 1.06e+003 hr