ChemSpider 2D Image | isodecyl 3,5,5-trimethylhexanoate | C19H38O2

isodecyl 3,5,5-trimethylhexanoate

  • Molecular FormulaC19H38O2
  • Average mass298.504 Da
  • Monoisotopic mass298.287170 Da
  • ChemSpider ID91241

More details:






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

261-674-1 [EINECS]
3,5,5-Triméthylhexanoate de 8-méthylnonyle [French] [ACD/IUPAC Name]
59231-35-5 [RN]
8-Methylnonyl 3,5,5-trimethylhexanoate [ACD/IUPAC Name]
8-Methylnonyl-3,5,5-trimethylhexanoat [German] [ACD/IUPAC Name]
Hexanoic acid, 3,5,5-trimethyl-, 8-methylnonyl ester [ACD/Index Name]
isodecyl 3,5,5-trimethylhexanoate
Hexanoic acid, 3,5,5-trimethyl-, isodecyl ester
Isodecyl isononanoate
Isomeric trimethyl-1-heptyl 3,5,5-trimethylhexanoate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 317.0±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 154.3±10.3 °C
Index of Refraction: 1.442
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.95
ACD/LogD (pH 5.5): 7.18
ACD/BCF (pH 5.5): 167063.22
ACD/KOC (pH 5.5): 190596.38
ACD/LogD (pH 7.4): 7.18
ACD/BCF (pH 7.4): 167063.22
ACD/KOC (pH 7.4): 190596.38
Polar Surface Area: 26 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 346.4±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000289  (Modified Grain method)
    Subcooled liquid VP: 0.000609 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):  0.001946
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-002  atm-m3/mole
   Group Method:   4.88E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.833E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -0.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5957
   Biowin2 (Non-Linear Model)     :   0.7551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5813
   Biowin6 (MITI Non-Linear Model):   0.6308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0985
 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):  0.0812 Pa (0.000609 mm Hg)
  Log Koa (Koawin est  ): 8.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E-005 
       Octanol/air (Koa) model:  3.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00133 
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.00274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4105 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.981E+004
      Log Koc:  4.474 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.536  years  
  Kb Half-Life at pH 7:      15.360  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.978 (BCF = 94.96)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.0488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.784  hours
    Half-Life from Model Lake :      164.3  hours   (6.847 days)

 Removal In Wastewater Treatment:
    Total removal:              94.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.91  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.183           13.9         1000       
   Water     1.92            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.08e+003 hr




                    

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