ChemSpider 2D Image | 2-ETHYLHEXYL ADIPATE | C14H26O4

2-ETHYLHEXYL ADIPATE

  • Molecular FormulaC14H26O4
  • Average mass258.354 Da
  • Monoisotopic mass258.183105 Da
  • ChemSpider ID19161

More details:

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

2-Ethylhexyl hydrogen adipate
224-386-7 [EINECS]
2-ETHYLHEXYL ADIPATE
4337-65-9 [RN]
6-[(2-Ethylhexyl)oxy]-6-oxohexanoic acid [ACD/IUPAC Name]
6-[(2-Ethylhexyl)oxy]-6-oxohexansäure [German] [ACD/IUPAC Name]
Acide 6-[(2-éthylhexyl)oxy]-6-oxohexanoïque [French] [ACD/IUPAC Name]
Hexanedioic acid, mono(2-ethylhexyl) ester [ACD/Index Name]
Mono-2-ethylhexyl adipate
2-ETHYLHEXYLHYDROGENADIPATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D01X12CH07 [DBID]
UNII:D01X12CH07 [DBID]
CCRIS 4296 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 370.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.8±6.0 kJ/mol
Flash Point: 127.8±13.9 °C
Index of Refraction: 1.456
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 59.91
ACD/KOC (pH 5.5): 367.13
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.80
Polar Surface Area: 64 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 258.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  8.116
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.926 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-008  atm-m3/mole
   Group Method:   4.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.320E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -6.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9798
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4314  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3586  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8633
   Biowin6 (MITI Non-Linear Model):   0.9207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7859
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 10.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.0078 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4703 E-12 cm3/molecule-sec
      Half-Life =     0.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.1
      Log Koc:  2.134 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.268E+005  hours   (9449 days)
    Half-Life from Model Lake : 2.474E+006  hours   (1.031E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.112           16.6         1000       
   Water     17.7            208          1000       
   Soil      78.3            416          1000       
   Sediment  3.88            1.87e+003    0          
     Persistence Time: 467 hr

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