CAS Number: 3333-62-8
SMILES : c1ccccc1C2=Cc3ccc(cc3OC2(=O))n4nc5ccc6ccccc6c5n4
CHEM   : 2H-1-Benzopyran-2-one, 7-(2H-naphtho[1,2-d]triazol-2-yl)-3-phenyl-
MOL FOR: C25 H15 N3 O2 
MOL WT : 389.42
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  5.39
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  615.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-014  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.42E-012  (Modified Grain method)
    Subcooled liquid VP: 2.84E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 3.78E-009 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.006883
       log Kow used: 5.39 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017537 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
       Benzotriazoles
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.01E-015  atm-m3/mole  (3.05E-010 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:  4.705E-012 atm-m3/mole  (4.767E-007 Pa-m3/mole)
      VP:   6.32E-014 mm Hg (source: MPBPVP)
      WS:   0.00688 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -12.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.300
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8644
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0186
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1834
 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):  3.79E-009 Pa (2.84E-011 mm Hg)
  Log Koa (Koawin est  ): 18.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  792 
       Octanol/air (Koa) model:  4.9E+005 
   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 =  37.5326 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.420 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  6.199E+005  L/kg (MCI method)
      Log Koc:  5.792       (MCI method)
      Koc    :  8199  L/kg (Kow method)
      Log Koc:  3.914       (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 = 3.224 (BCF = 1674 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3944 days (HL = 2.48 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.973 (BCF = 940.2)
   Log BAF Arnot-Gobas method (upper trophic) = 3.005 (BAF = 1012)
       log Kow used: 5.39 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.838E+011  hours   (1.599E+010 days)
    Half-Life from Model Lake : 4.187E+012  hours   (1.745E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.000636        0.941        1000       
   Water     2.73            900          1000       
   Soil      45.3            1.8e+003     1000       
   Sediment  52              8.1e+003     0          
     Persistence Time: 3.54e+003 hr