CAS Number: 31274-51-8
SMILES : c1ccc(cc1)c2ccc(cc2)c3nc(nc(n3)c4ccc(cc4)c5ccccc5)c6ccc(cc6)c7ccccc7
CHEM   : 
MOL FOR: C39 H27 N3 
MOL WT : 537.67
------------------------------ 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) =  10.38
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  792.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-019  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.42E-017  (Modified Grain method)
    Subcooled liquid VP: 5.33E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 7.11E-014 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5.557e-007
       log Kow used: 10.38 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3767e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Triazines, Aromatic
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.48E-013  atm-m3/mole  (2.51E-008 Pa-m3/mole)
   Group Method:   1.90E-018  atm-m3/mole  (1.92E-013 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:  1.349E-013 atm-m3/mole  (1.367E-008 Pa-m3/mole)
      VP:   1.06E-019 mm Hg (source: MPBPVP)
      WS:   5.56E-007 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.38  (KowWin est)
  Log Kaw used:  -10.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.374
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8854
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8312  (months      )
   Biowin4 (Primary Survey Model) :   3.0292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5487
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1642
 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):  7.11E-014 Pa (5.33E-016 mm Hg)
  Log Koa (Koawin est  ): 21.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E+007 
       Octanol/air (Koa) model:  5.81E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4765 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1E+010  L/kg (MCI method)
      Log Koc:  11.216      (MCI method)
      Koc    :  3.489E+006  L/kg (Kow method)
      Log Koc:  6.543       (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 = 1.949 (BCF = 88.97 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 3.0794 days (HL = 1201 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.426 (BCF = 26.7)
   Log BAF Arnot-Gobas method (upper trophic) = 5.083 (BAF = 1.211e+005)
       log Kow used: 10.38 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.474E+009  hours   (2.281E+008 days)
    Half-Life from Model Lake : 5.972E+010  hours   (2.488E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0732          14.7         1000       
   Water     1.29            1.44e+003    1000       
   Soil      34.7            2.88e+003    1000       
   Sediment  63.9            1.3e+004     0          
     Persistence Time: 5.22e+003 hr