ChemSpider 2D Image | Bis(2-ethylhexyl) Ether | C16H34O

Bis(2-ethylhexyl) Ether

  • Molecular FormulaC16H34O
  • Average mass242.441 Da
  • Monoisotopic mass242.260971 Da
  • ChemSpider ID23378

More details:






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

10143-60-9 [RN]
233-412-6 [EINECS]
3-{[(2-Ethylhexyl)oxy]methyl}heptan [German] [ACD/IUPAC Name]
3-{[(2-Ethylhexyl)oxy]methyl}heptane [ACD/IUPAC Name]
3-{[(2-Éthylhexyl)oxy]méthyl}heptane [French] [ACD/IUPAC Name]
Bis(2-ethylhexyl) Ether
Heptane, 3,3'-[oxybis(methylene)]bis- [ACD/Index Name]
Bis(2-ethylhexyl)Ether
Di-(2-ethylhexyl) ether
DI(2-ETHYLHEXYL)ETHER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1748359 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 277.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 107.5±10.2 °C
Index of Refraction: 1.433
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 6.56
ACD/BCF (pH 5.5): 57284.93
ACD/KOC (pH 5.5): 88590.41
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 57284.93
ACD/KOC (pH 7.4): 88590.41
Polar Surface Area: 9 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 299.8±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0162  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  269.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04096
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-002  atm-m3/mole
   Group Method:   8.29E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  0.270  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5016
   Biowin2 (Non-Linear Model)     :   0.4561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2514  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0263  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3868
   Biowin6 (MITI Non-Linear Model):   0.3995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4467
 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):  2.21 Pa (0.0166 mm Hg)
  Log Koa (Koawin est  ): 6.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  8.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  6.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4774 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5763
      Log Koc:  3.761 

 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 = 3.032 (BCF = 1078)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.0829 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        1.6  hours
    Half-Life from Model Lake :        148  hours   (6.167 days)

 Removal In Wastewater Treatment:
    Total removal:              94.96  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    86.46  percent
    Total to Air:                7.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.44            5.64         1000       
   Water     6.59            208          1000       
   Soil      33              416          1000       
   Sediment  60              1.87e+003    0          
     Persistence Time: 605 hr




                    

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