CAS Number: 659-40-5
SMILES : N=C(N)c1ccc(cc1)OCCCCCCOc2ccc(cc2)C(N)=N
CHEM   : HEXAMIDINE DIISETHIONATE
MOL FOR: C20 H26 N4 O2 
MOL WT : 354.46
------------------------------ 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) =  3.28
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  518.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.67E-009  (Modified Grain method)
    Subcooled liquid VP: 9.14E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 1.22E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  9.136
       log Kow used: 3.28 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89912 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Benzyl Amines
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.60E-017  atm-m3/mole  (6.68E-012 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:  3.706E-012 atm-m3/mole  (3.755E-007 Pa-m3/mole)
      VP:   7.26E-011 mm Hg (source: MPBPVP)
      WS:   9.14 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -14.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.849
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8426
   Biowin2 (Non-Linear Model)     :   0.9222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4103
   Biowin6 (MITI Non-Linear Model):   0.1789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5846
 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):  1.22E-006 Pa (9.14E-009 mm Hg)
  Log Koa (Koawin est  ): 17.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  1.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4787 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.992 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.306E+005  L/kg (MCI method)
      Log Koc:  5.363       (MCI method)
      Koc    :  642.1  L/kg (Kow method)
      Log Koc:  2.808       (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 = 1.834 (BCF = 68.18 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1549 days (HL = 0.7001 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.079 (BCF = 119.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.079 (BAF = 119.8)
       log Kow used: 3.28 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+013  hours   (6.959E+011 days)
    Half-Life from Model Lake : 1.822E+014  hours   (7.592E+012 days)
 
 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       4.15e-008       2.17         1000       
   Water     4.17            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  42.6            8.1e+003     0          
     Persistence Time: 3.09e+003 hr