CAS Number: 65277-54-5
SMILES : S(=O)(=O)(O([Na]))C(CC(=O)O([Na]))C(=O)OCCNC(=O)CCCCCCCC=CCC(O)CCCCCC
         
CHEM   : Butanedioic acid, sulfo-, 1-[2-[(12-hydroxy-1-oxo-9-octadecenyl)amino
         ]ethyl] ester, disodium salt
MOL FOR: C24 H41 N1 O9 S1 Na2 
MOL WT : 565.64
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
 Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
    Water Solubility (mg/L):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  -1.81
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  877.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-026  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.34E-024  (Modified Grain method)
    Subcooled liquid VP: 1.28E-022 mm Hg (25 deg C, Mod-Grain method)
                       : 1.71E-020 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  843.1
       log Kow used: -1.81 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88665 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.95E-025  atm-m3/mole  (4.01E-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:  2.216E-029 atm-m3/mole  (2.245E-024 Pa-m3/mole)
      VP:   2.51E-026 mm Hg (source: MPBPVP)
      WS:   843 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.81  (KowWin est)
  Log Kaw used:  -22.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.982
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3317
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1478  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4907  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6749
   Biowin6 (MITI Non-Linear Model):   0.4220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2994
 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):  1.71E-020 Pa (1.28E-022 mm Hg)
  Log Koa (Koawin est  ): 20.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+014 
       Octanol/air (Koa) model:  2.36E+008 
   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 = 100.2169 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 107.8169 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.281 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.190 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    :  57.47  L/kg (MCI method)
      Log Koc:  1.759       (MCI method)
      Koc    :  0.04487  L/kg (Kow method)
      Log Koc:  -1.348      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.793E-002  L/mol-sec
  Kb Half-Life at pH 8:     138.478  days   
  Kb Half-Life at pH 7:       3.791  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) = -2.5923 days (HL = 0.002557 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.098 (BCF = 12.55)
   Log BAF Arnot-Gobas method (upper trophic) = 1.098 (BAF = 12.55)
       log Kow used: 4.15 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.95E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.525E+021  hours   (1.469E+020 days)
    Half-Life from Model Lake : 3.846E+022  hours   (1.602E+021 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0684          1.16         1000       
   Water     26              360          1000       
   Soil      73.8            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 530 hr