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ChemSpider 2D Image | Heptaethylene Glycol | C14H30O8

Heptaethylene Glycol

  • Molecular FormulaC14H30O8
  • Average mass326.383 Da
  • Monoisotopic mass326.194061 Da
  • ChemSpider ID72017

More details:

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

227-040-3 [EINECS]
3,6,9,12,15,18-Hexaoxaeicosane-1,20-diol [ACD/Index Name]
3,6,9,12,15,18-Hexaoxaicosan-1,20-diol [German] [ACD/IUPAC Name]
3,6,9,12,15,18-Hexaoxaicosane-1,20-diol [ACD/IUPAC Name]
3,6,9,12,15,18-Hexaoxaicosane-1,20-diol [French] [ACD/IUPAC Name]
5617-32-3 [RN]
Heptaethylene Glycol
[5617-32-3] [RN]
124346-03-8 [RN]
15P
More...

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

BRN 1700198 [DBID]
LI7 [DBID]
NSC 97395 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2354 (estimated with error: 89) NIST Spectra mainlib_352133, replib_289341

    • Retention Index (Linear):

      2364.6 (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: 5617323; 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
      2364 (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: 5617323; 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, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 435.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±6.0 kJ/mol
Flash Point: 216.9±27.3 °C
Index of Refraction: 1.462
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 0
ACD/LogP: -3.30
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.92
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.92
Polar Surface Area: 96 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 292.8±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) =  -2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-008 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):  1e+006
       log Kow used: -2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-018  atm-m3/mole
   Group Method:   5.35E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.684E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.85  (KowWin est)
  Log Kaw used:  -16.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1745
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7641
   Biowin6 (MITI Non-Linear Model):   0.6181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0780
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 13.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  4.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4154 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (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: -2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.749E+014  hours   (2.395E+013 days)
    Half-Life from Model Lake : 6.271E+015  hours   (2.613E+014 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       1.83e-009       2.78         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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