CAS Number: 26248-24-8
SMILES : O([Na])S(=O)(=O)c1cc(ccc1)CCCCCCCCCCCCC
CHEM   : Benzenesulfonic acid, tridecyl-, sodium salt
MOL FOR: C19 H31 O3 S1 Na1 
MOL WT : 362.51
------------------------------ 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) =  3.49
    Log Kow (Exper. database match) =  2.52
       Exper. Ref:  HAND,VC & WILLIAMS,GK (1987)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  672.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-016  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 9.21E-013 mm Hg (25 deg C, Mod-Grain method)
                       : 1.23E-010 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  36.66
       log Kow used: 2.52 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.98e-005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.36E-008  atm-m3/mole  (8.47E-003 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:  1.250E-017 atm-m3/mole  (1.267E-012 Pa-m3/mole)
      VP:   9.61E-016 mm Hg (source: MPBPVP)
      WS:   36.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (exp database)
  Log Kaw used:  -5.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.986
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5248
   Biowin2 (Non-Linear Model)     :   0.3931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8124  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2424
   Biowin6 (MITI Non-Linear Model):   0.1784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1557
 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):  1.23E-010 Pa (9.21E-013 mm Hg)
  Log Koa (Koawin est  ): 7.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+004 
       Octanol/air (Koa) model:  2.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0019 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6313 E-12 cm3/molecule-sec
      Half-Life =     0.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.0019 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.256E+004  L/kg (MCI method)
      Log Koc:  4.353       (MCI method)
      Koc    :  208.4  L/kg (Kow method)
      Log Koc:  2.319       (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) = 0.2605 days (HL = 1.822 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.849 (BCF = 705.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.862 (BAF = 728.5)
       log Kow used: 5.28 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+004  hours   (555.7 days)
    Half-Life from Model Lake : 1.456E+005  hours   (6069 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.16  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.593           14.6         1000       
   Water     17.5            360          1000       
   Soil      70.6            720          1000       
   Sediment  11.4            3.24e+003    0          
     Persistence Time: 642 hr