CAS Number: 595-05-1
SMILES : CN1CCC23C4Nc5ccccc5C2(C1Nc6ccccc36)CCN4C
CHEM   : 
MOL FOR: C22 H26 N4 
MOL WT : 346.48
------------------------------ 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) =  1.89
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  470.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.06E-007  (Modified Grain method)
    Subcooled liquid VP: 1.55E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 2.07E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1608
       log Kow used: 1.89 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.96 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.28E-013  atm-m3/mole  (6.37E-008 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:  6.521E-013 atm-m3/mole  (6.607E-008 Pa-m3/mole)
      VP:   2.3E-009 mm Hg (source: MPBPVP)
      WS:   1.61E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -10.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.480
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6633
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2298  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2482  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4981
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8615
 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):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 12.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.983 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 673.8392 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.429 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.88 (Junge-Pankow, Mackay avg)
      0.983 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.912E+004  L/kg (MCI method)
      Log Koc:  4.464       (MCI method)
      Koc    :  56.62  L/kg (Kow method)
      Log Koc:  1.753       (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 = 0.915 (BCF = 8.219 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.8464 days (HL = 0.01424 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.464 (BCF = 2.914)
   Log BAF Arnot-Gobas method (upper trophic) = 0.464 (BAF = 2.914)
       log Kow used: 1.89 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.735E+009  hours   (7.231E+007 days)
    Half-Life from Model Lake : 1.893E+010  hours   (7.888E+008 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       7.96e-006       0.381        1000       
   Water     3.14            4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  11              3.89e+004    0          
     Persistence Time: 9.12e+003 hr