ChemSpider 2D Image | Butyl ethyl sulfate | C6H14O4S

Butyl ethyl sulfate

  • Molecular FormulaC6H14O4S
  • Average mass182.238 Da
  • Monoisotopic mass182.061279 Da
  • ChemSpider ID72236

More details:

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

Butyl ethyl sulfate [ACD/IUPAC Name]
Butyl-ethylsulfat [German] [ACD/IUPAC Name]
Sulfate de butyle et d'éthyle [French] [ACD/IUPAC Name]
Sulfuric acid, butyl ethyl ester [ACD/Index Name]
5867-95-8 [RN]
60398-18-7 [RN]
ethyl n-butyl sulfate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 250.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 105.3±18.7 °C
Index of Refraction: 1.435
Molar Refractivity: 42.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.82
ACD/KOC (pH 5.5): 228.06
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.82
ACD/KOC (pH 7.4): 228.06
Polar Surface Area: 61 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 161.3±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00641  (Modified Grain method)
    Subcooled liquid VP: 0.0134 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):  823
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  447.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -3.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7692
   Biowin2 (Non-Linear Model)     :   0.9059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0948  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8539  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3685
   Biowin6 (MITI Non-Linear Model):   0.2732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4632
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.79 Pa (0.0134 mm Hg)
  Log Koa (Koawin est  ): 5.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-006 
       Octanol/air (Koa) model:  9.79E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-005 
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  7.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3544 E-12 cm3/molecule-sec
      Half-Life =     2.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  279.6
      Log Koc:  2.447 

 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 = 0.936 (BCF = 8.632)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      99.08  hours   (4.128 days)
    Half-Life from Model Lake :       1194  hours   (49.75 days)

 Removal In Wastewater Treatment:
    Total removal:               2.81  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.66            58.9         1000       
   Water     29.6            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 434 hr

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