UNII:D5SV08985Z C6H14O3 structure

C6H14O3 structure
Molecular Formula C6H14O3
Average mass 134.174 Da
Density 1.0±0.1 g/cm3
Boiling Point 230.5±0.0 °C at 760 mmHg
Flash Point 137.8±0.0 °C
Molar Refractivity 34.6±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 36.5±3.0 dyne/cm
Molar Volume 129.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 15000 mg kg-1, IPR-RAT LD50 10000 mg kg-1, IVN-RAT LD50 5800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18716
      None. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1018 (estimated with error: 89) NIST Spectra mainlib_20943, replib_291415, replib_161651
      1014.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 110985; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      989.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 110985; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Linear):

      1003 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 110985; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) 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: 230.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.3±6.0 kJ/mol
Flash Point: 137.8±0.0 °C
Index of Refraction: 1.446
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.92
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.92
Polar Surface Area: 50 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 129.7±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) = -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 218.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 6.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0073 (Mean VP of Antoine & Grain methods)
 MP (exp database): <-40 deg C
 BP (exp database): 230.5 deg C
 VP (exp database): 3.19E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.107e+005
 log Kow used: -0.64 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L ( 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:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.58E-009 atm-m3/mole
 Group Method: 6.58E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.148E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.64 (KowWin est)
 Log Kaw used: -6.835 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.195
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6538
 Biowin2 (Non-Linear Model) : 0.4774
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2139 (weeks )
 Biowin4 (Primary Survey Model) : 3.9033 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6350
 Biowin6 (MITI Non-Linear Model): 0.7776
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4055
 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): 4.25 Pa (0.0319 mm Hg)
 Log Koa (Koawin est ): 6.195
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.05E-007 
 Octanol/air (Koa) model: 3.85E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.55E-005 
 Mackay model : 5.64E-005 
 Octanol/air (Koa) model: 3.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.3336 E-12 cm3/molecule-sec
 Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.096 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.09E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: -0.64 (estimated)

 Volatilization from Water:
 Henry LC: 3.58E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.894E+005 hours (7893 days)
 Half-Life from Model Lake : 2.067E+006 hours (8.611E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 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 0.0781 8.19 1000 
 Water 39.5 360 1000 
 Soil 60.3 720 1000 
 Sediment 0.0724 3.24e+003 0 
 Persistence Time: 552 hr




 

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