• Molecular FormulaC17H34O2
  • Average mass270.451 Da
  • Monoisotopic mass270.255890 Da
  • ChemSpider ID104337

More details:

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

275-073-7 [EINECS]
275-637-2 [EINECS]
2-Ethylhexyl 3,5,5-trimethylhexanoate [ACD/IUPAC Name]
2-Ethylhexyl-3,5,5-trimethylhexanoat [German] [ACD/IUPAC Name]
3,5,5-Triméthylhexanoate de 2-éthylhexyle [French] [ACD/IUPAC Name]
70969-70-9 [RN]
71566-49-9 [RN]
Hexanoic acid, 3,5,5-trimethyl-, 2-ethylhexyl ester [ACD/Index Name]
73825-66-8 [RN]

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


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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 286.8±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 134.0±9.7 °C
    Index of Refraction: 1.439
    Molar Refractivity: 82.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.88
    ACD/LogD (pH 5.5): 6.41
    ACD/BCF (pH 5.5): 43441.01
    ACD/KOC (pH 5.5): 72676.09
    ACD/LogD (pH 7.4): 6.41
    ACD/BCF (pH 7.4): 43441.01
    ACD/KOC (pH 7.4): 72676.09
    Polar Surface Area: 26 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 28.3±3.0 dyne/cm
    Molar Volume: 313.4±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) =  6.99
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  293.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  31.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00241  (Modified Grain method)
        Subcooled liquid VP: 0.00276 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):  0.01947
           log Kow used: 6.99 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.086281 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.26E-003  atm-m3/mole
       Group Method:   2.45E-002  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.405E-002 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.99  (KowWin est)
      Log Kaw used:  -0.422  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.412
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7175
       Biowin2 (Non-Linear Model)     :   0.9667
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8279  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8021  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5659
       Biowin6 (MITI Non-Linear Model):   0.6193
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2712
     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):  0.368 Pa (0.00276 mm Hg)
      Log Koa (Koawin est  ): 7.412
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.15E-006 
           Octanol/air (Koa) model:  6.34E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000294 
           Mackay model           :  0.000652 
           Octanol/air (Koa) model:  0.000507 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  16.2798 E-12 cm3/molecule-sec
          Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.884 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000473 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9619
          Log Koc:  3.983 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  9.185E-003  L/mol-sec
      Kb Half-Life at pH 8:       2.391  years  
      Kb Half-Life at pH 7:      23.911  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 4.683 (BCF = 4.815e+004)
           log Kow used: 6.99 (estimated)
     Volatilization from Water:
        Henry LC:  0.0245 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      1.717  hours
        Half-Life from Model Lake :      156.6  hours   (6.526 days)
     Removal In Wastewater Treatment:
        Total removal:              94.11  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    91.58  percent
        Total to Air:                1.78  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.559           15.8         1000       
       Water     4.14            360          1000       
       Soil      29.9            720          1000       
       Sediment  65.4            3.24e+003    0          
         Persistence Time: 1.16e+003 hr

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