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cis-1-Ethoxy-1-butene C6H12O structure

Flashcard maker : Maisie Clarke

Molecular Formula C6H12O
Average mass 100.159 Da
Density 0.8±0.1 g/cm3
Boiling Point 97.0±9.0 °C at 760 mmHg
Flash Point -6.4±10.8 °C
Molar Refractivity 31.6±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 22.5±3.0 dyne/cm
Molar Volume 127.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      94-95 °C Alfa Aesar H26720
    • Experimental Flash Point:

      6 °C Alfa Aesar
      6 °F (-14.4444 °C)
      Alfa Aesar H26720
    • Experimental Gravity:

      0.779 g/mL Alfa Aesar H26720
  • Miscellaneous
    • Safety:

      11-36/37/38 Alfa Aesar H26720
      26-37 Alfa Aesar H26720
      3 Alfa Aesar H26720
      Danger Alfa Aesar H26720
      H225-H315-H319-H335 Alfa Aesar H26720
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H26720
  • Gas Chromatography
    • Retention Index (Kovats):

      702 (estimated with error: 68) NIST Spectra mainlib_139439

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

Density: 0.8±0.1 g/cm3
Boiling Point: 97.0±9.0 °C at 760 mmHg
Vapour Pressure: 48.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.3±3.0 kJ/mol
Flash Point: -6.4±10.8 °C
Index of Refraction: 1.411
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.87
ACD/KOC (pH 5.5): 216.69
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.87
ACD/KOC (pH 7.4): 216.69
Polar Surface Area: 9 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 22.5±3.0 dyne/cm
Molar Volume: 127.6±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) = 1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 104.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): -75.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 35.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3283
 log Kow used: 1.82 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11988 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.58E-002 atm-m3/mole
 Group Method: 9.30E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.441E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.82 (KowWin est)
 Log Kaw used: -0.190 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.010
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4609
 Biowin2 (Non-Linear Model) : 0.5002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2675 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9626 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5277
 Biowin6 (MITI Non-Linear Model): 0.6182
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0069
 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): 4.55E+003 Pa (34.1 mm Hg)
 Log Koa (Koawin est ): 2.010
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.6E-010 
 Octanol/air (Koa) model: 2.51E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.38E-008 
 Mackay model : 5.28E-008 
 Octanol/air (Koa) model: 2.01E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 80.5947 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 90.4747 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.593 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.419 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.843750 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 9.672 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 4.836 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 3.83E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.95
 Log Koc: 1.175 

 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 = 0.699 (BCF = 4.996)
 log Kow used: 1.82 (estimated)

 Volatilization from Water:
 Henry LC: 0.0093 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.084 hours
 Half-Life from Model Lake : 95.75 hours (3.989 days)

 Removal In Wastewater Treatment:
 Total removal: 78.57 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.75 percent
 Total to Air: 77.78 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.23 2.4 1000 
 Water 81.5 208 1000 
 Soil 14.1 416 1000 
 Sediment 0.222 1.87e+003 0 
 Persistence Time: 60.9 hr


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