hexyl cellosolve C8H18O2 structure

C8H18O2 structure
Molecular Formula C8H18O2
Average mass 146.227 Da
Density 0.9±0.1 g/cm3
Boiling Point 206.3±8.0 °C at 760 mmHg
Flash Point 60.5±6.3 °C
Molar Refractivity 42.4±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 30.6±3.0 dyne/cm
Molar Volume 164.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      1/2-26-36/37/39-45 Alfa Aesar B22385
      21/22-34 Alfa Aesar B22385
      8 Alfa Aesar B22385
      Danger Alfa Aesar B22385
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar B22385
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B22385
      H314-H302-H312 Alfa Aesar B22385
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B22385
  • Gas Chromatography
    • Retention Index (Kovats):

      1135 (estimated with error: 89) NIST Spectra mainlib_4281, replib_64008, replib_233520
      1090 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 170 C; CAS no: 112254; Active phase: SE-30; Carrier gas: He; Substrate: Chromaton N Super (75-100 mesh); Data type: Kovats RI; Authors: Voelkel, A., Retention Indices and Thermodynamic Functions of Solution for Model Non-Ionic Surfactants in Standard Stationary Phases Determined by Gas Chromatography, J. Chromatogr., 387, 1987, 95-104.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1090.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 340 C; CAS no: 112254; Active phase: DB-1HT; Carrier gas: He; Data type: Normal alkane RI; Authors: Komarek, K.; Pitthard, V.; Kostrubanicova, E.; Skvarenina, S.; Hoffmann, J., Capillary gas chromatography-mass spectrometry of lower oxyethylenated aliphatic alcohols, J. Chromatogr. A, 773, 1997, 219-226.) NIST Spectra nist ri
      1106 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 112254; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 206.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.5±6.0 kJ/mol
Flash Point: 60.5±6.3 °C
Index of Refraction: 1.429
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.68
ACD/KOC (pH 5.5): 271.95
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.68
ACD/KOC (pH 7.4): 271.95
Polar Surface Area: 29 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 164.5±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) = 1.55
 Log Kow (Exper. database match) = 1.86
 Exper. Ref: Funasaki,N et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 220.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 2.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0454 (Mean VP of Antoine & Grain methods)
 MP (exp database): -45.1 deg C
 BP (exp database): 208 deg C
 VP (exp database): 1.55E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6577
 log Kow used: 1.86 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 9900 mg/L (20 deg C)
 Exper. Ref: EPA

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 16207 mg/L
 Wat Sol (Exper. database match) = 9900.00
 Exper. Ref: EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.73E-007 atm-m3/mole
 Group Method: 4.15E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.328E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.86 (exp database)
 Log Kaw used: -5.150 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.010
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5977
 Biowin2 (Non-Linear Model) : 0.6140
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3257 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0255 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7860
 Biowin6 (MITI Non-Linear Model): 0.9026
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4962
 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): 20.7 Pa (0.155 mm Hg)
 Log Koa (Koawin est ): 7.010
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.45E-007 
 Octanol/air (Koa) model: 2.51E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.24E-006 
 Mackay model : 1.16E-005 
 Octanol/air (Koa) model: 0.000201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.3395 E-12 cm3/molecule-sec
 Half-Life = 0.406 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.873 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.43E-006 (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 = 0.732 (BCF = 5.398)
 log Kow used: 1.86 (expkow database)

 Volatilization from Water:
 Henry LC: 4.15E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.706E+004 hours (710.9 days)
 Half-Life from Model Lake : 1.862E+005 hours (7759 days)

 Removal In Wastewater Treatment:
 Total removal: 2.14 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.04 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 0.704 9.75 1000 
 Water 27.9 208 1000 
 Soil 71.3 416 1000 
 Sediment 0.0785 1.87e+003 0 
 Persistence Time: 337 hr




 

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