CAS Number: 68479-64-1
SMILES : S(=O)(=O)(O([Na]))C(C(=O)O([Na]))CC(=O)OCCNC(=O)CCCCCCCC=CCCCCCCCC
CHEM   : Butanedioic acid, sulfo-, mono[2-[(1-oxo-9-octadecenyl)amino]ethyl] e
         ster, disodium salt, (Z)-
MOL FOR: C24 H41 N1 O8 S1 Na2 
MOL WT : 549.64
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  -0.27
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  845.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-021  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.87E-019  (Modified Grain method)
    Subcooled liquid VP: 1.87E-017 mm Hg (25 deg C, Mod-Grain method)
                       : 2.49E-015 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  52.02
       log Kow used: -0.27 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021162 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters-acid
       Amides -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.08E-020  atm-m3/mole  (1.10E-015 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:  5.074E-023 atm-m3/mole  (5.142E-018 Pa-m3/mole)
      VP:   3.65E-021 mm Hg (source: MPBPVP)
      WS:   52 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -18.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.085
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1806
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0232  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3843  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6615
   Biowin6 (MITI Non-Linear Model):   0.4188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3585
 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):  2.49E-015 Pa (1.87E-017 mm Hg)
  Log Koa (Koawin est  ): 18.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+009 
       Octanol/air (Koa) model:  2.99E+005 
   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 =  91.2173 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  98.8173 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.407 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.299 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  744.8  L/kg (MCI method)
      Log Koc:  2.872       (MCI method)
      Koc    :  0.8226  L/kg (Kow method)
      Log Koc:  -0.085      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.233E-002  L/mol-sec
  Kb Half-Life at pH 8:     359.238  days   
  Kb Half-Life at pH 7:       9.835  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 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) = -1.8015 days (HL = 0.01579 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.066 (BCF = 11.63)
   Log BAF Arnot-Gobas method (upper trophic) = 1.066 (BAF = 11.63)
       log Kow used: 5.69 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.271E+017  hours   (5.296E+015 days)
    Half-Life from Model Lake : 1.386E+018  hours   (5.777E+016 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       0.0228          1.21         1000       
   Water     18              360          1000       
   Soil      81.5            720          1000       
   Sediment  0.494           3.24e+003    0          
     Persistence Time: 692 hr