ChemSpider 2D Image | Dodecyl 2-hydroxyethyl sulfate | C14H30O5S

Dodecyl 2-hydroxyethyl sulfate

  • Molecular FormulaC14H30O5S
  • Average mass310.450 Da
  • Monoisotopic mass310.181396 Da
  • ChemSpider ID9755191

More details:

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

Dodecyl 2-hydroxyethyl sulfate [ACD/IUPAC Name]
Dodecyl-2-hydroxyethylsulfat [German] [ACD/IUPAC Name]
Sulfate de dodécyle et de 2-hydroxyéthyle [French] [ACD/IUPAC Name]
Sulfuric acid, dodecyl 2-hydroxyethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 427.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±6.0 kJ/mol
Flash Point: 212.3±24.0 °C
Index of Refraction: 1.467
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4899.87
ACD/KOC (pH 5.5): 15241.47
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4899.87
ACD/KOC (pH 7.4): 15241.45
Polar Surface Area: 81 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 290.9±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-009  (Modified Grain method)
    Subcooled liquid VP: 6.9E-008 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):  1.285
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -6.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8669
   Biowin2 (Non-Linear Model)     :   0.8266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5925
   Biowin6 (MITI Non-Linear Model):   0.5425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9094
 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):  9.2E-006 Pa (6.9E-008 mm Hg)
  Log Koa (Koawin est  ): 11.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  0.082 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8028 E-12 cm3/molecule-sec
      Half-Life =     0.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2089
      Log Koc:  3.320 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.833 (BCF = 68.14)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.62E+005  hours   (1.508E+004 days)
    Half-Life from Model Lake : 3.949E+006  hours   (1.645E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.324           13           1000       
   Water     16.7            360          1000       
   Soil      75.2            720          1000       
   Sediment  7.79            3.24e+003    0          
     Persistence Time: 696 hr

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