CAS Number: 21840-04-0
SMILES : n1c(N)nc(N)nc1NCCCCCCCCCCCCCCCCCC
CHEM   : 
MOL FOR: C21 H42 N6 
MOL WT : 378.61
------------------------------ 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) =  8.51
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  518.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.9E-009  (Modified Grain method)
    Subcooled liquid VP: 9.31E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 1.24E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.0002222
       log Kow used: 8.51 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1068e-006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Anilines (amino-meta)
       Melamines 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.13E-011  atm-m3/mole  (5.20E-006 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:  1.664E-007 atm-m3/mole  (1.686E-002 Pa-m3/mole)
      VP:   7.42E-011 mm Hg (source: MPBPVP)
      WS:   0.000222 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.51  (KowWin est)
  Log Kaw used:  -8.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.188
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0160
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0101  (months      )
   Biowin4 (Primary Survey Model) :   3.1879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0700
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0311
 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):  1.24E-006 Pa (9.31E-009 mm Hg)
  Log Koa (Koawin est  ): 17.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42 
       Octanol/air (Koa) model:  3.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8555 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.992 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.018E+006  L/kg (MCI method)
      Log Koc:  6.008       (MCI method)
      Koc    :  2.775E+005  L/kg (Kow method)
      Log Koc:  5.443       (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 = 2.269 (BCF = 185.6 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0799 days (HL = 0.8319 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.769 (BCF = 5.876)
   Log BAF Arnot-Gobas method (upper trophic) = 1.097 (BAF = 12.51)
       log Kow used: 8.51 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.221E+007  hours   (9.253E+005 days)
    Half-Life from Model Lake : 2.423E+008  hours   (1.009E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0206          7.58         1000       
   Water     5.81            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  25.4            1.3e+004     0          
     Persistence Time: 3.43e+003 hr