CAS Number: 65589-70-0
SMILES : n(c(c(ccc1N)cc2ccc(N)c3)c1)c23
CHEM   : Acriflavine
MOL FOR: C13 H11 N3 
MOL WT : 209.25
------------------------------ 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) =  1.48
    Log Kow (Exper. database match) =  1.83
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  418.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.05E-007  (Modified Grain method)
    MP  (exp database):  285 deg C
    Subcooled liquid VP: 2.88E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000384 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  83.27
       log Kow used: 1.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  4000 mg/L ( deg C)
        Exper. Ref:  GREEN,FJ (1990)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4555.8 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Anilines (Unhindered)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.39E-015  atm-m3/mole  (8.50E-010 Pa-m3/mole)
   Group Method:   6.58E-014  atm-m3/mole  (6.67E-009 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:  1.253E-011 atm-m3/mole  (1.270E-006 Pa-m3/mole)
      VP:   3.79E-009 mm Hg (source: MPBPVP)
      WS:   83.3 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (exp database)
  Log Kaw used:  -12.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.295
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1804
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1682
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3876
 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):  0.000384 Pa (2.88E-006 mm Hg)
  Log Koa (Koawin est  ): 14.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00781 
       Octanol/air (Koa) model:  48.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.22 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.302 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4.211E+004  L/kg (MCI method)
      Log Koc:  4.624       (MCI method)
      Koc    :  38.71  L/kg (Kow method)
      Log Koc:  1.588       (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 = 0.874 (BCF = 7.489 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.9581 days (HL = 0.01101 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.380 (BCF = 2.399)
   Log BAF Arnot-Gobas method (upper trophic) = 0.380 (BAF = 2.399)
       log Kow used: 1.83 (expkow database)
 
 Volatilization from Water:
    Henry LC:  6.58E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.287E+010  hours   (5.363E+008 days)
    Half-Life from Model Lake : 1.404E+011  hours   (5.851E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       3.81e-006       1.28         1000       
   Water     8.07            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  19              8.1e+003     0          
     Persistence Time: 2.25e+003 hr