ChemSpider 2D Image | ETHYLHEXYL ISONONANOATE | C17H34O2

ETHYLHEXYL ISONONANOATE

  • 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]
ETHYLHEXYL ISONONANOATE
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

I6KB4GE3K4 [DBID]
UNII:I6KB4GE3K4 [DBID]

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

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:
       Esters

 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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