CAS Number: 31691-97-1
SMILES : c1cc(CCCCCCCCC)ccc1OCCOCCOCCOCCOCCOS(=O)(=O)ON(H)(H)(H)(H)
CHEM   : Poly(oxy-1,2-ethanediyl), -sulfo- -(4-nonylphenoxy)-, ammonium salt
MOL FOR: C25 H47 N1 O9 S1 
MOL WT : 537.71
------------------------------ 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) =  3.13
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  737.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-018  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.31E-016  (Modified Grain method)
    Subcooled liquid VP: 1.63E-014 mm Hg (25 deg C, Mod-Grain method)
                       : 2.18E-012 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.8677
       log Kow used: 3.13 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033285 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.39E-025  atm-m3/mole  (1.41E-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:  5.691E-018 atm-m3/mole  (5.767E-013 Pa-m3/mole)
      VP:   6.98E-018 mm Hg (source: MPBPVP)
      WS:   0.868 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -23.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.375
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6029
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1416  (months      )
   Biowin4 (Primary Survey Model) :   3.3106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1219
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9116
 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):  2.17E-012 Pa (1.63E-014 mm Hg)
  Log Koa (Koawin est  ): 26.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+006 
       Octanol/air (Koa) model:  5.82E+013 
   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 = 101.0163 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.977E+004  L/kg (MCI method)
      Log Koc:  4.296       (MCI method)
      Koc    :  324.6  L/kg (Kow method)
      Log Koc:  2.511       (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8999 days (HL = 0.1259 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.581 (BCF = 38.09)
   Log BAF Arnot-Gobas method (upper trophic) = 1.581 (BAF = 38.09)
       log Kow used: 3.13 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.39E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.767E+021  hours   (4.07E+020 days)
    Half-Life from Model Lake : 1.066E+023  hours   (4.44E+021 days)
 
 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       8.51e-011       2.54         1000       
   Water     7.22            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  10.9            1.3e+004     0          
     Persistence Time: 3.21e+003 hr