ChemSpider 2D Image | ETHYLHEXYL ETHYLHEXANOATE | C16H32O2

ETHYLHEXYL ETHYLHEXANOATE

  • Molecular FormulaC16H32O2
  • Average mass256.424 Da
  • Monoisotopic mass256.240234 Da
  • ChemSpider ID22349

More details:

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

231-057-1 [EINECS]
2-Éthylhexanoate de 2-éthylhexyle [French] [ACD/IUPAC Name]
2-Ethylhexyl 2-ethylhexanoate [ACD/IUPAC Name]
2-Ethylhexyl-2-ethylhexanoat [German] [ACD/IUPAC Name]
7425-14-1 [RN]
ETHYLHEXYL ETHYLHEXANOATE
Hexanoic acid, 2-ethyl-, 2-ethylhexyl ester [ACD/Index Name]
[7425-14-1] [RN]
2-Ethylhexanoic acid, 2-ethylhexyl ester
2-Ethylhexyl-2-ethylhexanoate
More...

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

430RJA6715 [DBID]
UNII:430RJA6715 [DBID]
BRN 1777190 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 288.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 137.1±5.4 °C
Index of Refraction: 1.438
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47887.17
ACD/KOC (pH 5.5): 77926.13
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47887.17
ACD/KOC (pH 7.4): 77926.13
Polar Surface Area: 26 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 296.9±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00277  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0493
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-003  atm-m3/mole
   Group Method:   1.86E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -0.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0165
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3694  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2449  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6380
   Biowin6 (MITI Non-Linear Model):   0.7879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0436
 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):  0.369 Pa (0.00277 mm Hg)
  Log Koa (Koawin est  ): 7.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-006 
       Octanol/air (Koa) model:  3.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000293 
       Mackay model           :  0.000649 
       Octanol/air (Koa) model:  0.000281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2746 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000471 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8599
      Log Koc:  3.934 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.935E-004  L/mol-sec
  Kb Half-Life at pH 8:      24.581  years  
  Kb Half-Life at pH 7:     245.806  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.890 (BCF = 776.3)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.0186 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.684  hours
    Half-Life from Model Lake :      152.6  hours   (6.36 days)

 Removal In Wastewater Treatment:
    Total removal:              94.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    90.20  percent
    Total to Air:                3.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            14.9         1000       
   Water     6.98            208          1000       
   Soil      34.4            416          1000       
   Sediment  57.5            1.87e+003    0          
     Persistence Time: 582 hr

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