CAS Number: 1469426-64-9
SMILES : CC(C)CC(=O)N1CCCC(C1)COc2cccc3c2C(=NS(=O)(=O)N3)N
CHEM   : 
MOL FOR: C18 H26 N4 O4 S1 
MOL WT : 394.49
------------------------------ 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) =  1.39
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  558.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.45E-010  (Modified Grain method)
    Subcooled liquid VP: 8.64E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 1.15E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  215.1
       log Kow used: 1.39 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.053 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.90E-017  atm-m3/mole  (5.98E-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:  9.870E-015 atm-m3/mole  (1.000E-009 Pa-m3/mole)
      VP:   4.09E-012 mm Hg (source: MPBPVP)
      WS:   215 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -14.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.008
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9018
   Biowin2 (Non-Linear Model)     :   0.9127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2151  (months      )
   Biowin4 (Primary Survey Model) :   3.5611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0254
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5537
 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):  1.15E-007 Pa (8.64E-010 mm Hg)
  Log Koa (Koawin est  ): 16.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26 
       Octanol/air (Koa) model:  2.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.2890 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.077 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.999 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1203  L/kg (MCI method)
      Log Koc:  3.080       (MCI method)
      Koc    :  66.15  L/kg (Kow method)
      Log Koc:  1.821       (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 = 0.585 (BCF = 3.842 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1720 days (HL = 0.0673 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.430 (BCF = 2.691)
   Log BAF Arnot-Gobas method (upper trophic) = 0.430 (BAF = 2.691)
       log Kow used: 1.39 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.971E+013  hours   (8.212E+011 days)
    Half-Life from Model Lake :  2.15E+014  hours   (8.959E+012 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.69e-007       0.936        1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.734           1.3e+004     0          
     Persistence Time: 2.82e+003 hr