2-[2-(Hexyloxy)ethoxy]ethanol C10H22O3 structure

C10H22O3 structure
Molecular Formula C10H22O3
Average mass 190.280 Da
Density 0.9±0.1 g/cm3
Boiling Point 260.0±0.0 °C at 760 mmHg
Flash Point 140.0±0.0 °C
Molar Refractivity 53.4±0.3 cm3
Polarizability 21.2±0.5 10-24cm3
Surface Tension 32.3±3.0 dyne/cm
Molar Volume 203.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      21-41 Alfa Aesar B20774
      2-26-36/37/39-46 Alfa Aesar B20774
      26-36/37/39-46 Alfa Aesar B20774
      Danger Alfa Aesar B20774
      H318-H312 Alfa Aesar B20774
      P280-P305+P351+P338-P310-P312-P363-P501a Alfa Aesar B20774
      WARNING: Harmful through skin absorbtion or ingestion. Alfa Aesar B20774
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar B20774
  • Gas Chromatography
    • Retention Index (Kovats):

      1410 (estimated with error: 89) NIST Spectra mainlib_232408, replib_108234
      1363 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 170 C; CAS no: 112594; 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):

      1375.4 (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: 112594; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 260.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.8±6.0 kJ/mol
Flash Point: 140.0±0.0 °C
Index of Refraction: 1.437
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.97
ACD/KOC (pH 5.5): 296.80
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.97
ACD/KOC (pH 7.4): 296.80
Polar Surface Area: 39 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 203.8±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) = 1.27
 Log Kow (Exper. database match) = 1.70
 Exper. Ref: Funasaki,N et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 274.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): 40.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0017 (Mean VP of Antoine & Grain methods)
 MP (exp database): -40 deg C
 BP (exp database): 260 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5602
 log Kow used: 1.70 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.7e+004 mg/L (20 deg C)
 Exper. Ref: FLICK,EW (1991)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 33467 mg/L
 Wat Sol (Exper. database match) = 17000.00
 Exper. Ref: FLICK,EW (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.68E-009 atm-m3/mole
 Group Method: 8.88E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.598E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.70 (exp database)
 Log Kaw used: -6.960 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.660
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2294
 Biowin2 (Non-Linear Model) : 0.0268
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2196 (weeks )
 Biowin4 (Primary Survey Model) : 3.9522 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7553
 Biowin6 (MITI Non-Linear Model): 0.8465
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2910
 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): 0.227 Pa (0.0017 mm Hg)
 Log Koa (Koawin est ): 8.660
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.32E-005 
 Octanol/air (Koa) model: 0.000112 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000478 
 Mackay model : 0.00106 
 Octanol/air (Koa) model: 0.0089 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.3551 E-12 cm3/molecule-sec
 Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.181 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000768 (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 = 0.609 (BCF = 4.064)
 log Kow used: 1.70 (expkow database)

 Volatilization from Water:
 Henry LC: 8.88E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.095E+006 hours (3.79E+005 days)
 Half-Life from Model Lake : 9.922E+007 hours (4.134E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.05 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.95 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 0.00179 6.36 1000 
 Water 26.5 360 1000 
 Soil 73.4 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 674 hr




 

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