ChemSpider 2D Image | TRIETHYLENE GLYCOL DI(2-ETHYLBUTYRATE) | C18H34O6

TRIETHYLENE GLYCOL DI(2-ETHYLBUTYRATE)

  • Molecular FormulaC18H34O6
  • Average mass346.459 Da
  • Monoisotopic mass346.235535 Da
  • ChemSpider ID6947

More details:

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

1,2-Ethandiylbis(oxy-2,1-ethandiyl)-bis(2-ethylbutanoat) [German] [ACD/IUPAC Name]
1,2-Ethanediylbis(oxy-2,1-ethanediyl) bis(2-ethylbutanoate) [ACD/IUPAC Name]
202-389-4 [EINECS]
2-Ethylbutanoic acid 1,2-ethanediylbis(oxy-2,1-ethanediyl) Ester
95-08-9 [RN]
Bis(2-éthylbutanoate) de 1,2-éthanediylbis(oxy-2,1-éthanediyle) [French] [ACD/IUPAC Name]
Butanoic acid, 2-ethyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester [ACD/Index Name]
TRIETHYLENE GLYCOL BIS(2-ETHYLBUTYRATE)
TRIETHYLENE GLYCOL DI(2-ETHYLBUTYRATE)
2-(2-(2-[(2-Ethylbutanoyl)oxy]ethoxy)ethoxy)ethyl 2-ethylbutanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OWT3WGI62I [DBID]
AI3-01456 [DBID]
BRN 1804092 [DBID]
HSDB 5285 [DBID]
NSC 406329 [DBID]
NSC406329 [DBID]
UNII:OWT3WGI62I [DBID]
UNII-OWT3WGI62I [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: 409.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 173.5±23.2 °C
Index of Refraction: 1.447
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 237.45
ACD/KOC (pH 5.5): 1745.97
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.45
ACD/KOC (pH 7.4): 1745.97
Polar Surface Area: 71 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 346.1±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-005  (Modified Grain method)
    MP  (exp database):  -10 deg C
    BP  (exp database):  196 @ 5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.09
       log Kow used: 3.64 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  200 mg/L (20 deg C)
        Exper. Ref:  LEWIS,RJSR (1993)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.876 mg/L
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  LEWIS,RJSR (1993)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-009  atm-m3/mole
   Group Method:   1.02E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.106E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -7.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2362
   Biowin2 (Non-Linear Model)     :   0.3518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7863  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7663
   Biowin6 (MITI Non-Linear Model):   0.7981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2752
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0121 Pa (9.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  0.0203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0089 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7915 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.11
      Log Koc:  1.645 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.609E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.886  years  
  Kb Half-Life at pH 7:      28.864  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.101 (BCF = 126.2)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.068E+008  hours   (4.452E+006 days)
    Half-Life from Model Lake : 1.166E+009  hours   (4.857E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       7.58e-005       6.62         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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