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ChemSpider 2D Image | Triethylene glycol bis(2-ethylhexanoate) | C22H42O6

Triethylene glycol bis(2-ethylhexanoate)

  • Molecular FormulaC22H42O6
  • Average mass402.565 Da
  • Monoisotopic mass402.298126 Da
  • ChemSpider ID6917

More details:

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

Triethylene glycol bis(2-ethylhexanoate)
1,2-Ethandiylbis(oxy-2,1-ethandiyl)-bis(2-ethylhexanoat) [German] [ACD/IUPAC Name]
1,2-Ethanediylbis(oxy-2,1-ethanediyl) bis(2-ethylhexanoate) [ACD/IUPAC Name]
202-319-2 [EINECS]
94-28-0 [RN]
Bis(2-éthylhexanoate) de 1,2-éthanediylbis(oxy-2,1-éthanediyle) [French] [ACD/IUPAC Name]
Eastman TEG-EH
Ethane-1,2-diylbis(oxyethane-2,1-diyl) bis(2-ethylhexanoate)
Hexanoic acid, 2-ethyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester [ACD/Index Name]
MFCD00072285 [MDL number]
More...

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

GE16EV367Q [DBID]
UNII:GE16EV367Q [DBID]
525103_ALDRICH [DBID]
AI3-01451 [DBID]
BRN 1806809 [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: 463.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 194.6±23.2 °C
Index of Refraction: 1.451
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15628.07
ACD/KOC (pH 5.5): 34961.08
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15628.07
ACD/KOC (pH 7.4): 34961.08
Polar Surface Area: 71 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 412.1±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-006  (Modified Grain method)
    Subcooled liquid VP: 6.9E-006 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):  0.04851
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-009  atm-m3/mole
   Group Method:   4.06E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.608E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -6.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4264
   Biowin2 (Non-Linear Model)     :   0.9072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1693  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2435  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7970
   Biowin6 (MITI Non-Linear Model):   0.8135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2563
 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):  0.00092 Pa (6.9E-006 mm Hg)
  Log Koa (Koawin est  ): 12.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00326 
       Octanol/air (Koa) model:  0.596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.207 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4437 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  510.4
      Log Koc:  2.708 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.141E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.076  years  
  Kb Half-Life at pH 7:      30.758  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.614 (BCF = 410.9)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.893E+007  hours   (1.206E+006 days)
    Half-Life from Model Lake : 3.156E+008  hours   (1.315E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.000555        5.78         1000       
   Water     8.58            360          1000       
   Soil      58.7            720          1000       
   Sediment  32.7            3.24e+003    0          
     Persistence Time: 1.12e+003 hr

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