ChemSpider 2D Image | Triethylene glycol | C6H14O4

Triethylene glycol

  • Molecular FormulaC6H14O4
  • Average mass150.173 Da
  • Monoisotopic mass150.089203 Da
  • ChemSpider ID13835895

More details:

Featured data source
The Merck Index Online

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

1,2-bis(2-hydroxyethoxy)ethane
112-27-6 [RN]
2,2'-(Ethane-1,2-diylbis(oxy))diethanol
2,2'-(Ethylenedioxy)diethanol
2,2'-[1,2-Ethandiylbis(oxy)]diethanol [German] [ACD/IUPAC Name]
2,2'-[1,2-Ethanediylbis(oxy)]diethanol [ACD/IUPAC Name]
2,2'-[1,2-Éthanediylbis(oxy)]diéthanol [French] [ACD/IUPAC Name]
2,2'-[Ethane-1,2-diylbis(oxy)]diethanol
203-953-2 [EINECS]
3P5SU53360
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

90390_FLUKA [DBID]
90392_FLUKA [DBID]
95126_FLUKA [DBID]
AI3-01453 [DBID]
AIDS017579 [DBID]
AIDS-017579 [DBID]
BRN 0969357 [DBID]
BRN 1700198 [DBID]
C10 [DBID]
Caswell No. 888 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 288.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.2±6.0 kJ/mol
Flash Point: 165.6±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.87
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.07
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.07
Polar Surface Area: 59 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 135.3±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) =  -1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000199  (Modified Grain method)
    MP  (exp database):  -7 deg C
    BP  (exp database):  285 deg C
    VP  (exp database):  1.32E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.75 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-011  atm-m3/mole
   Group Method:   2.56E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.932E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.75  (KowWin est)
  Log Kaw used:  -8.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2988
   Biowin2 (Non-Linear Model)     :   0.0230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8705  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8871
   Biowin6 (MITI Non-Linear Model):   0.9283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7430
 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):  0.176 Pa (0.00132 mm Hg)
  Log Koa (Koawin est  ): 7.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  3.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.00027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3529 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.271E+007  hours   (9.461E+005 days)
    Half-Life from Model Lake : 2.477E+008  hours   (1.032E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000746        7.06         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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