vinyl ether C4H6O structure

C4H6O structure
Molecular Formula C4H6O
Average mass 70.090 Da
Density 0.8±0.1 g/cm3
Boiling Point 28.3±9.0 °C at 760 mmHg
Flash Point -42.6±14.4 °C
Molar Refractivity 21.8±0.3 cm3
Polarizability 8.6±0.5 10-24cm3
Surface Tension 18.5±3.0 dyne/cm
Molar Volume 91.1±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 28.3±9.0 °C at 760 mmHg
Vapour Pressure: 675.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.3±3.0 kJ/mol
Flash Point: -42.6±14.4 °C
Index of Refraction: 1.394
Molar Refractivity: 21.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.46
ACD/KOC (pH 5.5): 66.30
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 66.30
Polar Surface Area: 9 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 18.5±3.0 dyne/cm
Molar Volume: 91.1±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) = 1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 43.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): -104.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 676 (Mean VP of Antoine & Grain methods)
 MP (exp database): -101 deg C
 BP (exp database): 28.3 deg C
 VP (exp database): 6.70E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4944
 log Kow used: 1.68 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7690 mg/L (25 deg C)
 Exper. Ref: SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 48141 mg/L
 Wat Sol (Exper. database match) = 7690.00
 Exper. Ref: SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.81E-002 atm-m3/mole
 Group Method: 1.14E-002 atm-m3/mole
 Exper Database: 8.04E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.261E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.68 (KowWin est)
 Log Kaw used: -0.483 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.163
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3668
 Biowin2 (Non-Linear Model) : 0.1953
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0356 (weeks )
 Biowin4 (Primary Survey Model) : 3.7369 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5422
 Biowin6 (MITI Non-Linear Model): 0.6379
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1377
 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): 8.93E+004 Pa (670 mm Hg)
 Log Koa (Koawin est ): 2.163
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.36E-011 
 Octanol/air (Koa) model: 3.57E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.21E-009 
 Mackay model : 2.69E-009 
 Octanol/air (Koa) model: 2.86E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.6000 E-12 cm3/molecule-sec
 Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.440 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
 Half-Life = 3.274 Days (at 7E11 mol/cm3)
 Half-Life = 78.583 Hrs
 Fraction sorbed to airborne particulates (phi): 1.95E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.395
 Log Koc: 0.643 

 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 = 0.596 (BCF = 3.944)
 log Kow used: 1.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.00804 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.9153 hours (54.92 min)
 Half-Life from Model Lake : 80.18 hours (3.341 days)

 Removal In Wastewater Treatment:
 Total removal: 76.06 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.75 percent
 Total to Air: 75.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.6 4.59 1000 
 Water 82.4 360 1000 
 Soil 10.8 720 1000 
 Sediment 0.219 3.24e+003 0 
 Persistence Time: 76.2 hr


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