3,6,9,12,15,18-Hexaoxaicosane-1,20-diol C14H30O8 structure

C14H30O8 structure
Molecular Formula C14H30O8
Average mass 326.383 Da
Density 1.1±0.1 g/cm3
Boiling Point 435.0±40.0 °C at 760 mmHg
Flash Point 216.9±27.3 °C
Molar Refractivity 80.4±0.3 cm3
Polarizability 31.9±0.5 10-24cm3
Surface Tension 40.9±3.0 dyne/cm
Molar Volume 292.8±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      2354 (estimated with error: 89) NIST Spectra mainlib_352133, replib_289341
    • Retention Index (Linear):

      2364.6 (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: 5617323; 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
      2364 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 310 C; CAS no: 5617323; Active phase: Ultra-2; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Poskrobko, J.; Linkiewicz, M.; Jaworski, M., Analysis of high-boiling ethoxylates of methyl, ethyl and butyl alcohols, with the use of gas chromatography, Chem. Anal. (Warsaw), 39(2), 1994, 153-159.) 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: 435.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±6.0 kJ/mol
Flash Point: 216.9±27.3 °C
Index of Refraction: 1.462
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 0
ACD/LogP: -3.30
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.92
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.92
Polar Surface Area: 96 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 292.8±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) = -2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 424.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 157.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.25E-010 (Modified Grain method)
 Subcooled liquid VP: 1.43E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -2.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.84E-018 atm-m3/mole
 Group Method: 5.35E-027 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.684E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.85 (KowWin est)
 Log Kaw used: -16.124 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.274
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -1.1745
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7458 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5773 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7641
 Biowin6 (MITI Non-Linear Model): 0.6181
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0780
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.91E-006 Pa (1.43E-008 mm Hg)
 Log Koa (Koawin est ): 13.274
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.57 
 Octanol/air (Koa) model: 4.61 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.983 
 Mackay model : 0.992 
 Octanol/air (Koa) model: 0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 92.4154 E-12 cm3/molecule-sec
 Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.389 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.987 (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 = 0.500 (BCF = 3.162)
 log Kow used: -2.85 (estimated)

 Volatilization from Water:
 Henry LC: 1.84E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.749E+014 hours (2.395E+013 days)
 Half-Life from Model Lake : 6.271E+015 hours (2.613E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 1.83e-009 2.78 1000 
 Water 46.5 900 1000 
 Soil 53.5 1.8e+003 1000 
 Sediment 0.0892 8.1e+003 0 
 Persistence Time: 973 hr




 

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