ChemSpider 2D Image | Ethyl 3,5,5-trimethylhexanoate | C11H22O2

Ethyl 3,5,5-trimethylhexanoate

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID2285447

More details:

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

266-959-4 [EINECS]
3,5,5-Triméthylhexanoate d'éthyle [French] [ACD/IUPAC Name]
67707-75-9 [RN]
Ethyl 3,5,5-trimethylhexanoate [ACD/IUPAC Name]
Ethyl-3,5,5-trimethylhexanoat [German] [ACD/IUPAC Name]
Hexanoic acid, 3,5,5-trimethyl-, ethyl ester [ACD/Index Name]
ETHYL3,5,5-TRIMETHYLHEXANOATE
ETHYL-3,5,5-TRIMETHYLHEXANOATE
MFCD00464132

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

Density: 0.9±0.1 g/cm3
Boiling Point: 193.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 71.7±9.7 °C
Index of Refraction: 1.425
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 290.83
ACD/KOC (pH 5.5): 2018.76
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 290.83
ACD/KOC (pH 7.4): 2018.76
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 214.0±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.382  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.62
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-003  atm-m3/mole
   Group Method:   2.56E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.995E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -1.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6491
   Biowin2 (Non-Linear Model)     :   0.9382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6689
   Biowin6 (MITI Non-Linear Model):   0.7822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1880
 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):  46.5 Pa (0.349 mm Hg)
  Log Koa (Koawin est  ): 5.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E-008 
       Octanol/air (Koa) model:  4.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.33E-006 
       Mackay model           :  5.16E-006 
       Octanol/air (Koa) model:  3.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0350 E-12 cm3/molecule-sec
      Half-Life =     1.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.74E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265.6
      Log Koc:  2.424 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.470 (BCF = 295.3)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.705  hours
    Half-Life from Model Lake :        133  hours   (5.544 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    28.86  percent
    Total to Air:               35.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.36            36.5         1000       
   Water     9.81            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  3.06            8.1e+003     0          
     Persistence Time: 842 hr

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