CAS Number: 862189-95-5
SMILES : CCCc1cn(c2c1N=C(NC2(=O))c3c(ccc(c3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC
CHEM   : 
MOL FOR: C26 H37 N5 O5 S1 
MOL WT : 531.68
------------------------------ 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) =  3.30
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  818.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-024  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.19E-022  (Modified Grain method)
    Subcooled liquid VP: 1.23E-020 mm Hg (25 deg C, Mod-Grain method)
                       : 1.63E-018 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.6792
       log Kow used: 3.30 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  221.35 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines
       Amides 
       Pyrazoles/Pyrroles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.52E-024  atm-m3/mole  (1.54E-019 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:  2.462E-024 atm-m3/mole  (2.494E-019 Pa-m3/mole)
      VP:   2.39E-024 mm Hg (source: MPBPVP)
      WS:   0.679 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -22.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.507
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8446
   Biowin2 (Non-Linear Model)     :   0.4677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7422  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1361  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1176
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5622
 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):  1.64E-018 Pa (1.23E-020 mm Hg)
  Log Koa (Koawin est  ): 25.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+012 
       Octanol/air (Koa) model:  7.89E+012 
   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 = 343.0913 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.446 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    :  5240  L/kg (MCI method)
      Log Koc:  3.719       (MCI method)
      Koc    :  157.2  L/kg (Kow method)
      Log Koc:  2.196       (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 = 1.589 (BCF = 38.85 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0026 days (HL = 0.09941 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.543 (BCF = 34.91)
   Log BAF Arnot-Gobas method (upper trophic) = 1.543 (BAF = 34.91)
       log Kow used: 3.30 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.52E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.882E+020  hours   (3.701E+019 days)
    Half-Life from Model Lake : 9.689E+021  hours   (4.037E+020 days)
 
 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.000541        0.748        1000       
   Water     4.12            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.34            3.89e+004    0          
     Persistence Time: 7.77e+003 hr