CAS Number: 1315251-11-6
SMILES : CC1C(C2=C(C1(C)C)c3ncncc3CC2)(C)C
CHEM   : 
MOL FOR: C16 H22 N2 
MOL WT : 242.37
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  4.98
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  324.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00883  (Modified Grain method)
    Subcooled liquid VP: 0.000534 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0712 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.454
       log Kow used: 4.98 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.401 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.77E-006  atm-m3/mole  (6.85E-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:  1.454E-005 atm-m3/mole  (1.473E+000 Pa-m3/mole)
      VP:   6.63E-005 mm Hg (source: MPBPVP)
      WS:   1.45 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -3.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.538
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3190
   Biowin2 (Non-Linear Model)     :   0.0355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1645  (months      )
   Biowin4 (Primary Survey Model) :   3.1227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1213
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6234
 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):  0.0712 Pa (0.000534 mm Hg)
  Log Koa (Koawin est  ): 8.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-005 
       Octanol/air (Koa) model:  8.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00152 
       Mackay model           :  0.00336 
       Octanol/air (Koa) model:  0.00673 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5498 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.00244 (Junge-Pankow, Mackay avg)
      0.00673 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.312E+004  L/kg (MCI method)
      Log Koc:  4.364       (MCI method)
      Koc    :  1.197E+004  L/kg (Kow method)
      Log Koc:  4.078       (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 = 2.953 (BCF = 897.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.5538 days (HL = 3.579 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.098 (BCF = 1254)
   Log BAF Arnot-Gobas method (upper trophic) = 3.123 (BAF = 1328)
       log Kow used: 4.98 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.77E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      136.2  hours   (5.676 days)
    Half-Life from Model Lake :       1617  hours   (67.36 days)
 
 Removal In Wastewater Treatment:
    Total removal:              77.09  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.34  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0269          1.06         1000       
   Water     10.3            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  18.1            1.3e+004     0          
     Persistence Time: 1.93e+003 hr