CAS Number: 5896-55-9
SMILES : S(=O)(=O)(O([Na]))C(C(=O)O([Na]))CCCCCCCCCCCCCC
CHEM   : Hexadecanoic acid, 2-sulfo-, disodium salt
MOL FOR: C16 H30 O5 S1 Na2 
MOL WT : 380.45
------------------------------ 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) =  -0.03
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  643.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-015  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.12E-012  (Modified Grain method)
    Subcooled liquid VP: 5.44E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 7.25E-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):  383.9
       log Kow used: -0.03 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037517 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 :   4.99E-012  atm-m3/mole  (5.05E-007 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:  1.095E-017 atm-m3/mole  (1.110E-012 Pa-m3/mole)
      VP:   8.4E-015 mm Hg (source: MPBPVP)
      WS:   384 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -9.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.660
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8768
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3111  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1940  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4844
   Biowin6 (MITI Non-Linear Model):   0.3657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7976
 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):  7.25E-010 Pa (5.44E-012 mm Hg)
  Log Koa (Koawin est  ): 9.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+003 
       Octanol/air (Koa) model:  0.00112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0824 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0124 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.0824 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  246.8  L/kg (MCI method)
      Log Koc:  2.392       (MCI method)
      Koc    :  1.378  L/kg (Kow method)
      Log Koc:  0.139       (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) = -0.2330 days (HL = 0.5847 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.324 (BCF = 210.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.330 (BAF = 213.9)
       log Kow used: 5.92 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.289E+008  hours   (9.536E+006 days)
    Half-Life from Model Lake : 2.497E+009  hours   (1.04E+008 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.05            13.5         1000       
   Water     24              208          1000       
   Soil      74.7            416          1000       
   Sediment  0.214           1.87e+003    0          
     Persistence Time: 341 hr