CAS Number: 57-94-3
SMILES : CN2C1c3cc(c(OC)cc3CC2)Oc4c(O)ccc(c4)CC5c6c(c(O)c(OC)cc6CCN5(C)C)Oc7cc
         c(cc7)C1
CHEM   : 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxa
         cycloeicosino[2,3,4-ij]isoquinolinium, 2,3,13a,14,
MOL FOR: C37 H41 N2 O6 
MOL WT : 609.75
    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) =  3.81
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  898.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-026  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.58E-024  (Modified Grain method)
    Subcooled liquid VP: 2.53E-022 mm Hg (25 deg C, Mod-Grain method)
                       : 3.37E-020 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.2304
       log Kow used: 3.81 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7389e-006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines
       Phenols, Poly 
       Phenol Amines 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.13E-032  atm-m3/mole  (4.18E-027 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:  1.717E-025 atm-m3/mole  (1.739E-020 Pa-m3/mole)
      VP:   4.93E-026 mm Hg (source: MPBPVP)
      WS:   0.23 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -29.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  33.583
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2299
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1778  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4052
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8161
 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):  3.37E-020 Pa (2.53E-022 mm Hg)
  Log Koa (Koawin est  ): 33.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E+013 
       Octanol/air (Koa) model:  9.4E+020 
   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 = 342.0803 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.513 Min
   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    :  6.96E+008  L/kg (MCI method)
      Log Koc:  8.843       (MCI method)
      Koc    :  2116  L/kg (Kow method)
      Log Koc:  3.326       (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) = -2.9410 days (HL = 0.001145 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.679)
   Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.679)
       log Kow used: 3.81 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.13E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.501E+028  hours   (1.459E+027 days)
    Half-Life from Model Lake : 3.819E+029  hours   (1.591E+028 days)
 
 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       4.16e-010       0.75         1000       
   Water     0.548           4.32e+003    1000       
   Soil      52.1            8.64e+003    1000       
   Sediment  47.4            3.89e+004    0          
     Persistence Time: 1.51e+004 hr