CAS Number: 79-57-2
SMILES : O=C(N)C(=C(O)C(N(C)C)C(C1(O)C(O)=C(C2C(O)(c(c3c(O)cc4)c4)C)C3(=O))C2O
         )C1(=O)
CHEM   : 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octa
         hydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-di
MOL FOR: C22 H24 N2 O9 
MOL WT : 460.44
    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) =  -2.87
    Log Kow (Exper. database match) =  -0.90
       Exper. Ref:  SANGSTER (1994)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  781.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-023  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.21E-020  (Modified Grain method)
    MP  (exp database):  184.5 deg C
    Subcooled liquid VP: 4.19E-021 mm Hg (25 deg C, Mod-Grain method)
                       : 5.58E-019 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1399
       log Kow used: -0.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  313 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Ketones
       Benzyl Alcohols
       Acrylamides
       Vinyl/Allyl Alcohols
       Amides 
       a-,b-Ketone alcohol
       Phenol Amines 
       Vinyl/Allyl Amines
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.70E-025  atm-m3/mole  (1.73E-020 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:  3.919E-026 atm-m3/mole  (3.971E-021 Pa-m3/mole)
      VP:   9.05E-023 mm Hg (source: MPBPVP)
      WS:   1.4E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (exp database)
  Log Kaw used:  -23.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.258
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7710
   Biowin2 (Non-Linear Model)     :   0.0410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9397  (months      )
   Biowin4 (Primary Survey Model) :   3.1776  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3781
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1471
 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):  5.59E-019 Pa (4.19E-021 mm Hg)
  Log Koa (Koawin est  ): 22.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+012 
       Octanol/air (Koa) model:  4.45E+009 
   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 = 264.9478 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.067 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   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    :  73.65  L/kg (MCI method)
      Log Koc:  1.867       (MCI method)
      Koc    :  1.24  L/kg (Kow method)
      Log Koc:  0.093       (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) = -4.7648 days (HL = 1.719e-005 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8954)
   Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8954)
       log Kow used: -0.90 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.7E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.39E+021  hours   (3.079E+020 days)
    Half-Life from Model Lake : 8.062E+022  hours   (3.359E+021 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.5e-006        0.897        1000       
   Water     18.2            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr