ChemSpider 2D Image | glycol diacetate | C6H10O4

glycol diacetate

  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID21106536

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1,2-diacetoxyethane
1,2-Ethandiyl-diacetat [German] [ACD/IUPAC Name]
1,2-ethanediol diacetate
1,2-Ethanediol, diacetate [ACD/Index Name]
1,2-Ethanediyl diacetate [ACD/IUPAC Name]
111-55-7 [RN]
1762308 [Beilstein] [Formula]
203-881-1 [EINECS]
CH3COOCH2CH2OCOCH3 [Formula]
Diacétate de 1,2-éthanediyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

525200_ALDRICH [DBID]
NSC 8853 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26 Alfa Aesar 41910
      36/37/38 Alfa Aesar 41910
      H315-H319-H335 Alfa Aesar 41910
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 41910
      Warning Alfa Aesar 41910
  • Gas Chromatography
    • Retention Index (Kovats):

      952 (estimated with error: 47) NIST Spectra mainlib_351942, replib_229026, replib_289042, replib_4358
    • Retention Index (Normal Alkane):

      1006 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111557; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1466.2 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 111557; Active phase: HP-Wax; Data type: Normal alkane RI; Authors: Gallet, G.; Erlandsson, B.; Albertsson, A.-C.; Karlsson, S., Thermal oxidation of poly(ethylene oxide-propylene oxide-ethylene oxide) triblock copolymer: focus on low molecular weight degradation products, Polym. Degrad. Stab., 77, 2002, 55-66.) NIST Spectra nist ri
    • Retention Index (Linear):

      1002 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 6 K/min; Start T: 90 C; CAS no: 111557; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1007 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 70 C; CAS no: 111557; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 90 C; CAS no: 111557; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 6 K/min; Start T: 50 C; CAS no: 111557; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; CAS no: 111557; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1008 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 50 C; CAS no: 111557; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 70 C; CAS no: 111557; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1009 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 90 C; CAS no: 111557; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1010 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 50 C; CAS no: 111557; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 90 C; CAS no: 111557; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 50 C; CAS no: 111557; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1011 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 70 C; CAS no: 111557; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      993.9 (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: 111557; 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
      1477 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; End time: 30 min; CAS no: 111557; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Moreira, R.F.A.; Trugo, L.C.; Pietroluongo, M.; de Maria, C.A.B., Flavor composition of cashew (Anacardium occidentale) and marmeleiro (Croton species) honeys, J. Agric. Food Chem., 50, 2002, 7616-7621.) 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: 190.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 82.8±0.0 °C
Index of Refraction: 1.411
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 38.09
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 38.09
Polar Surface Area: 53 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 134.5±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.592  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -31 deg C
    BP  (exp database):  190 deg C
    VP  (exp database):  7.74E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.558e+004
       log Kow used: 0.40 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.78e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70618 mg/L
    Wat Sol (Exper. database match) =  178000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-007  atm-m3/mole
   Group Method:   5.87E-008  atm-m3/mole
   Exper Database: 8.40E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.199E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -5.464  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0263
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1566  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0645
   Biowin6 (MITI Non-Linear Model):   0.9836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0726
 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):  10.3 Pa (0.0774 mm Hg)
  Log Koa (Koawin est  ): 5.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E-007 
       Octanol/air (Koa) model:  1.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-005 
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  1.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7605 E-12 cm3/molecule-sec
      Half-Life =     2.844 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.69E-005 (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]:
  Total Kb for pH > 8 at 25 deg C :  5.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.239  days   
  Kb Half-Life at pH 7:     152.388  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       8427  hours   (351.1 days)
    Half-Life from Model Lake : 9.203E+004  hours   (3835 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.42            68.3         1000       
   Water     40.1            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.075           3.24e+003    0          
     Persistence Time: 495 hr




                    

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