1-Ethoxyhexane C8H18O structure

C8H18O structure
Molecular Formula C8H18O
Average mass 130.228 Da
Density 0.8±0.1 g/cm3
Boiling Point 135.5±0.0 °C at 760 mmHg
Flash Point 31.2±5.7 °C
Molar Refractivity 40.9±0.3 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 24.1±3.0 dyne/cm
Molar Volume 167.0±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      892 (estimated with error: 68) NIST Spectra mainlib_2845, replib_28665
    • Retention Index (Normal Alkane):

      882 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5756434; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 135.5±0.0 °C at 760 mmHg
Vapour Pressure: 9.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.8±3.0 kJ/mol
Flash Point: 31.2±5.7 °C
Index of Refraction: 1.404
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 160.41
ACD/KOC (pH 5.5): 1318.58
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 160.41
ACD/KOC (pH 7.4): 1318.58
Polar Surface Area: 9 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 167.0±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) = 3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 143.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): -50.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.99 (Mean VP of Antoine & Grain methods)
 BP (exp database): 143 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 244.9
 log Kow used: 3.01 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 594.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.72E-003 atm-m3/mole
 Group Method: 3.62E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.891E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.01 (KowWin est)
 Log Kaw used: -0.715 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.725
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4466
 Biowin2 (Non-Linear Model) : 0.3950
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2010 (weeks )
 Biowin4 (Primary Survey Model) : 3.9192 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6235
 Biowin6 (MITI Non-Linear Model): 0.7815
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2579
 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): 859 Pa (6.44 mm Hg)
 Log Koa (Koawin est ): 3.725
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.49E-009 
 Octanol/air (Koa) model: 1.3E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.26E-007 
 Mackay model : 2.8E-007 
 Octanol/air (Koa) model: 1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.3443 E-12 cm3/molecule-sec
 Half-Life = 0.501 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.013 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.03E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 50.86
 Log Koc: 1.706 

 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 = 1.620 (BCF = 41.73)
 log Kow used: 3.01 (estimated)

 Volatilization from Water:
 Henry LC: 0.00362 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.349 hours
 Half-Life from Model Lake : 110.4 hours (4.6 days)

 Removal In Wastewater Treatment:
 Total removal: 60.41 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 3.85 percent
 Total to Air: 56.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.71 12 1000 
 Water 30 360 1000 
 Soil 64.8 720 1000 
 Sediment 0.51 3.24e+003 0 
 Persistence Time: 213 hr




 

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