CAS Number: 40601-76-1
SMILES : O=C3(N(Cc1(c(C)c(O)c(C(C)(C)C)cc1C))C(=O)N(Cc2(c(C)c(O)c(C(C)(C)C)cc2
         C))C(=O)N3Cc4(c(C)c(O)c(C(C)(C)C)cc4C))
CHEM   : 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[4-(1,1-dimethyleth
         yl)-3-hydroxy-2,6-dimethylphenyl]methyl]-
MOL FOR: C42 H57 N3 O6 
MOL WT : 699.94
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
 Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
    Water Solubility (mg/L):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  15.28
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  926.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-027  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.52E-025  (Modified Grain method)
    Subcooled liquid VP: 3.28E-023 mm Hg (25 deg C, Mod-Grain method)
                       : 4.37E-021 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.189e-011
       log Kow used: 15.28 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9994e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Triazines, Aromatic
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.70E-027  atm-m3/mole  (1.73E-022 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:  4.950E-016 atm-m3/mole  (5.015E-011 Pa-m3/mole)
      VP:   6.39E-027 mm Hg (source: MPBPVP)
      WS:   1.19E-011 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  15.28  (KowWin est)
  Log Kaw used:  -25.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  40.438
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5380
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0855  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8646
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1795
 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):  4.37E-021 Pa (3.28E-023 mm Hg)
  Log Koa (Koawin est  ): 40.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E+014 
       Octanol/air (Koa) model:  6.73E+027 
   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 =  90.8947 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.686E+009  L/kg (MCI method)
      Log Koc:  9.755       (MCI method)
      Koc    :  6.189E+009  L/kg (Kow method)
      Log Koc:  9.792       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.4558 days (HL = 0.0003501 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
       log Kow used: 15.28 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.7E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.112E+023  hours   (3.797E+022 days)
    Half-Life from Model Lake :  9.94E+024  hours   (4.142E+023 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       0.000242        2.82         1000       
   Water     3.88            4.32e+003    1000       
   Soil      96.1            8.64e+003    1000       
   Sediment  0.03            3.89e+004    0          
     Persistence Time: 8.15e+003 hr