ChemSpider 2D Image | PEG-4 | C8H18O5

PEG-4

  • Molecular FormulaC8H18O5
  • Average mass194.225 Da
  • Monoisotopic mass194.115417 Da
  • ChemSpider ID7908

More details:






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

112-60-7 [RN]
2,2'-[Oxybis(2,1-ethandiyloxy)]diethanol [German] [ACD/IUPAC Name]
2,2'-[Oxybis(2,1-ethanediyloxy)]diethanol [ACD/IUPAC Name]
2,2'-[Oxybis(2,1-éthanediyloxy)]diéthanol [French] [ACD/IUPAC Name]
2,2'-[Oxybis(ethane-2,1-diyloxy)]diethanol
203-989-9 [EINECS]
Bis[2-(2-hydroxyethoxy)ethyl] ether
Bis[2-(2-hydroxyethoxy)ethyl]ether
Ethanol, 2,2'-[oxybis(2,1-ethanediyloxy)]bis- [ACD/Index Name]
More...

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

110175_ALDRICH [DBID]
86660_FLUKA [DBID]
AI3-01838 [DBID]
BRN 1634320 [DBID]
BRN 1700198 [DBID]
C10 [DBID]
HSDB 843 [DBID]
HSDB 90 [DBID]
LI7 [DBID]
NSC 1262 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents. OU Chemical Safety Data (No longer updated) More details
      Stable. Incompatible with strong oxidizing agents, strong bases. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Plasticizer; Solvent; Ether; Dye; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D4801
      ORL-RAT LD50 28.9 ml kg-1, SKN-RBT LD50 > 20,000 mg kg-1 OU Chemical Safety Data (No longer updated) More details
      ORL-RBT LD50 28.9 ml kg-1, SKN-RBT LD50 > 20000 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23880
      Handle with caution. OU Chemical Safety Data (No longer updated) More details
      IRRITANT Matrix Scientific 097095
      Minimize contact. OU Chemical Safety Data (No longer updated) More details
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B23880
  • Gas Chromatography
    • Retention Index (Kovats):

      1530 (estimated with error: 89) NIST Spectra mainlib_352130, replib_61421, replib_227915, replib_289338
    • Retention Index (Linear):

      1515.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 112607; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1507 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 310 C; CAS no: 112607; Active phase: Ultra-2; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Poskrobko, J.; Linkiewicz, M.; Jaworski, M., Analysis of high-boiling ethoxylates of methyl, ethyl and butyl alcohols, with the use of gas chromatography, Chem. Anal. (Warsaw), 39(2), 1994, 153-159.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 328.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.1±6.0 kJ/mol
Flash Point: 176.7±0.0 °C
Index of Refraction: 1.455
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -2.23
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.28
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.28
Polar Surface Area: 68 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 174.7±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) =  -2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-005  (Modified Grain method)
    MP  (exp database):  -6.2 deg C
    BP  (exp database):  328 deg C
    VP  (exp database):  4.65E-05 mm Hg at 26 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.02 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  HANN,RWJR & JENSEN,PA (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  HANN,RWJR & JENSEN,PA (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-013  atm-m3/mole
   Group Method:   5.48E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.862E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.02  (KowWin est)
  Log Kaw used:  -10.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0695
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0639  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7972  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8563
   Biowin6 (MITI Non-Linear Model):   0.8851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5378
 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):  0.0062 Pa (4.65E-005 mm Hg)
  Log Koa (Koawin est  ): 8.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0172 
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  0.00925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3685 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0272 (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: -2.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.662E+009  hours   (6.924E+007 days)
    Half-Life from Model Lake : 1.813E+010  hours   (7.554E+008 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       1.18e-005       5.1          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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