UNII:PA7O2U6S2Q C6H12O3 structure

C6H12O3 structure
Molecular Formula C6H12O3
Average mass 132.158 Da
Density 1.0±0.1 g/cm3
Boiling Point 154.8±13.0 °C at 760 mmHg
Flash Point 47.9±11.4 °C
Molar Refractivity 33.3±0.3 cm3
Polarizability 13.2±0.5 10-24cm3
Surface Tension 26.5±3.0 dyne/cm
Molar Volume 137.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      SKN-MUS LD50 > 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10 Alfa Aesar L15459
      2 Alfa Aesar L15459
      3 Alfa Aesar L15459
      H226 Alfa Aesar L15459
      IRRITANT Alfa Aesar L15459
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L15459
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L15459
  • Gas Chromatography
    • Retention Index (Kovats):

      797 (estimated with error: 89) NIST Spectra mainlib_135209, replib_221564
    • Retention Index (Normal Alkane):

      843 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 108656; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air – Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      1228 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 108656; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri
    • Retention Index (Linear):

      857.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 108656; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      1238.3 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 108656; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 154.8±13.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 47.9±11.4 °C
Index of Refraction: 1.399
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 47.45
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 47.45
Polar Surface Area: 36 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 137.8±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) = 0.52
 Log Kow (Exper. database match) = 0.56
 Exper. Ref: Daniels, SL et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 135.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): -50.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.05 (Mean VP of Antoine & Grain methods)
 BP (exp database): 145-146 deg C
 VP (exp database): 3.92E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.997e+004
 log Kow used: 0.56 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.98e+005 mg/L (25 deg C)
 Exper. Ref: DANIELS,SL ET AL (1985)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.5535e+005 mg/L
 Wat Sol (Exper. database match) = 198000.00
 Exper. Ref: DANIELS,SL ET AL (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.62E-006 atm-m3/mole
 Group Method: 5.87E-007 atm-m3/mole
 Exper Database: 3.44E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.930E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.56 (exp database)
 Log Kaw used: -3.852 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.412
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5114
 Biowin2 (Non-Linear Model) : 0.8560
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0387 (weeks )
 Biowin4 (Primary Survey Model) : 3.8763 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6641
 Biowin6 (MITI Non-Linear Model): 0.8080
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3721
 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): 523 Pa (3.92 mm Hg)
 Log Koa (Koawin est ): 4.412
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.74E-009 
 Octanol/air (Koa) model: 6.34E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.07E-007 
 Mackay model : 4.59E-007 
 Octanol/air (Koa) model: 5.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.8648 E-12 cm3/molecule-sec
 Half-Life = 0.901 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.818 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.33E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.838
 Log Koc: 0.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec
 Kb Half-Life at pH 8: 88.325 days 
 Kb Half-Life at pH 7: 2.418 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.56 (expkow database)

 Volatilization from Water:
 Henry LC: 3.44E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 196.8 hours (8.201 days)
 Half-Life from Model Lake : 2244 hours (93.49 days)

 Removal In Wastewater Treatment:
 Total removal: 2.05 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.47 21.6 1000 
 Water 45.9 360 1000 
 Soil 51.6 720 1000 
 Sediment 0.0868 3.24e+003 0 
 Persistence Time: 347 hr




 

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