ChemSpider 2D Image | 1,4-Bis(2-ethylhexyl) sulfosuccinate | C20H38O7S

1,4-Bis(2-ethylhexyl) sulfosuccinate

  • Molecular FormulaC20H38O7S
  • Average mass422.577 Da
  • Monoisotopic mass422.233826 Da
  • ChemSpider ID10862

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4-Bis(2-ethylhexyl) sulfosuccinate
1,4-Bis(2-ethylhexyl) 2-sulphosuccinate
1,4-Bis[(2-ethylhexyl)oxy]-1,4-dioxo-2-butanesulfonic acid [ACD/IUPAC Name]
1,4-Bis[(2-ethylhexyl)oxy]-1,4-dioxo-2-butansulfonsäure [German] [ACD/IUPAC Name]
1,4-Bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid
10041-19-7 [RN]
233-124-0 [EINECS]
4Y2&1OVYSWQ1VO1Y4&2 [WLN]
Acide 1,4-bis[(2-éthylhexyl)oxy]-1,4-dioxo-2-butanesulfonique [French] [ACD/IUPAC Name]
bis(2-ethylhexyl) sulfosuccinate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10041-19-7; 577-16-2 [DBID]
C07874 [DBID]
NSC 84233 [DBID]
NSC84233 [DBID]
ZINC01736725 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.476
Molar Refractivity: 108.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.17
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.15
Polar Surface Area: 115 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 385.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-011  (Modified Grain method)
    Subcooled liquid VP: 6.06E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001227
       log Kow used: 6.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.1e+004 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.39 mg/L
    Wat Sol (Exper. database match) =  71000.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.834E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -9.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2200
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3350  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4113  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5356
   Biowin6 (MITI Non-Linear Model):   0.4308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0144
 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):  8.08E-008 Pa (6.06E-010 mm Hg)
  Log Koa (Koawin est  ): 15.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.1 
       Octanol/air (Koa) model:  1.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0488 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1041
      Log Koc:  3.018 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.301E-002  L/mol-sec
  Kb Half-Life at pH 8:     242.987  days   
  Kb Half-Life at pH 7:       6.653  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.407E+008  hours   (1.003E+007 days)
    Half-Life from Model Lake : 2.626E+009  hours   (1.094E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.122           11.1         1000       
   Water     8.16            208          1000       
   Soil      49.8            416          1000       
   Sediment  42              1.87e+003    0          
     Persistence Time: 697 hr




                    

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