ChemSpider 2D Image | 2-Ethylhexyl 7-methyloctanoate | C17H34O2

2-Ethylhexyl 7-methyloctanoate

  • Molecular FormulaC17H34O2
  • Average mass270.451 Da
  • Monoisotopic mass270.255890 Da
  • ChemSpider ID140709

More details:

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

275-637-2 [EINECS]
2-Ethylhexyl 7-methyloctanoate [ACD/IUPAC Name]
2-Ethylhexyl-7-methyloctanoat [German] [ACD/IUPAC Name]
71566-49-9 [RN]
7-Méthyloctanoate de 2-éthylhexyle [French] [ACD/IUPAC Name]
Dragoxat 89 (Ethyl Hexyl Isonanoate)
Octanoic acid, 7-methyl-, 2-ethylhexyl ester [ACD/Index Name]
2-Ethyl Hexyl Isononanoate
2-Ethylhexyl isononanoate
Isononanoic acid, 2-ethylhexyl ester
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 303.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 147.1±6.0 °C
Index of Refraction: 1.439
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 88211.20
ACD/KOC (pH 5.5): 120666.13
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 88211.20
ACD/KOC (pH 7.4): 120666.13
Polar Surface Area: 26 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 29.1±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Modified Grain method)
    Subcooled liquid VP: 0.00127 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):  0.01565
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-003  atm-m3/mole
   Group Method:   2.03E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.501E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -0.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9014
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0400  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6457
   Biowin6 (MITI Non-Linear Model):   0.7920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3001
 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):  0.169 Pa (0.00127 mm Hg)
  Log Koa (Koawin est  ): 7.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-005 
       Octanol/air (Koa) model:  8.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00064 
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.000653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6356 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.416E+004
      Log Koc:  4.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.416E-002  L/mol-sec
  Kb Half-Life at pH 8:     234.845  days   
  Kb Half-Life at pH 7:       6.430  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.171 (BCF = 1482)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.0203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.726  hours
    Half-Life from Model Lake :      156.7  hours   (6.53 days)

 Removal In Wastewater Treatment:
    Total removal:              94.06  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.13  percent
    Total to Air:                1.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.467           13.1         1000       
   Water     4.06            360          1000       
   Soil      29.5            720          1000       
   Sediment  66              3.24e+003    0          
     Persistence Time: 1.18e+003 hr

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