CAS Number: 4016-21-1
SMILES : S(=O)(=O)(O([Na]))C(CCCCCCCCCC)C(=O)OC
CHEM   : Dodecanoic acid, 2-sulfo-, 1-methyl ester, sodium salt
MOL FOR: C13 H25 O5 S1 Na1 
MOL WT : 316.39
------------------------------ 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) =  2.10
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  607.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 4.77E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 6.36E-009 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  14.09
       log Kow used: 2.10 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0939 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.12E-010  atm-m3/mole  (5.19E-005 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:  3.516E-015 atm-m3/mole  (3.563E-010 Pa-m3/mole)
      VP:   1.19E-013 mm Hg (source: MPBPVP)
      WS:   14.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -7.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.779
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9984
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1797  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0981  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5749
   Biowin6 (MITI Non-Linear Model):   0.5688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5991
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.36E-009 Pa (4.77E-011 mm Hg)
  Log Koa (Koawin est  ): 9.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  472 
       Octanol/air (Koa) model:  0.00148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.106 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5778 E-12 cm3/molecule-sec
      Half-Life =     0.788 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.106 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  90.8  L/kg (MCI method)
      Log Koc:  1.958       (MCI method)
      Koc    :  105  L/kg (Kow method)
      Log Koc:  2.021       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1967 days (HL = 0.06358 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.439 (BCF = 27.45)
   Log BAF Arnot-Gobas method (upper trophic) = 1.439 (BAF = 27.45)
       log Kow used: 4.25 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+006  hours   (8.475E+004 days)
    Half-Life from Model Lake : 2.219E+007  hours   (9.246E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.772           18.9         1000       
   Water     23.7            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 562 hr