Methyl Vinyl Ether C3H6O structure

C3H6O structure
Molecular Formula C3H6O
Average mass 58.079 Da
Density 0.7±0.1 g/cm3
Boiling Point 5.5±0.0 °C at 760 mmHg
Flash Point -56.2±10.8 °C
Molar Refractivity 17.4±0.3 cm3
Polarizability 6.9±0.5 10-24cm3
Surface Tension 16.5±3.0 dyne/cm
Molar Volume 79.5±3.0 cm3

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

Density: 0.7±0.1 g/cm3
Boiling Point: 5.5±0.0 °C at 760 mmHg
Vapour Pressure: 1501.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.4±3.0 kJ/mol
Flash Point: -56.2±10.8 °C
Index of Refraction: 1.357
Molar Refractivity: 17.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 51.04
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 51.04
Polar Surface Area: 9 Å2
Polarizability: 6.9±0.5 10-24cm3
Surface Tension: 16.5±3.0 dyne/cm
Molar Volume: 79.5±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) = 0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 18.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): -115.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.48E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -122 deg C
 BP (exp database): 5.5 deg C
 VP (exp database): 1.32E+03 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.985e+004
 log Kow used: 0.42 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.5e+004 mg/L (20 deg C)
 Exper. Ref: HORT,EV (1978)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.3277e+005 mg/L
 Wat Sol (Exper. database match) = 15000.00
 Exper. Ref: HORT,EV (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.73E-003 atm-m3/mole
 Group Method: 4.15E-003 atm-m3/mole
 Exper Database: 6.71E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.704E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.42 (KowWin est)
 Log Kaw used: -0.562 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 0.982
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3725
 Biowin2 (Non-Linear Model) : 0.2235
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0621 (weeks )
 Biowin4 (Primary Survey Model) : 3.7542 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5598
 Biowin6 (MITI Non-Linear Model): 0.6999
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2787
 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): 1.76E+005 Pa (1.32E+003 mm Hg)
 Log Koa (Koawin est ): 0.982
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.7E-011 
 Octanol/air (Koa) model: 2.36E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.16E-010 
 Mackay model : 1.36E-009 
 Octanol/air (Koa) model: 1.88E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 35.0196 E-12 cm3/molecule-sec
 Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.665 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec
 Half-Life = 1.310 Days (at 7E11 mol/cm3)
 Half-Life = 31.433 Hrs
 Fraction sorbed to airborne particulates (phi): 9.9E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.383
 Log Koc: 0.377 

 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: 0.42 (estimated)

 Volatilization from Water:
 Henry LC: 0.00671 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.8442 hours (50.65 min)
 Half-Life from Model Lake : 73.11 hours (3.046 days)

 Removal In Wastewater Treatment:
 Total removal: 72.67 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.67 percent
 Total to Air: 71.96 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.91 6.16 1000 
 Water 84.8 360 1000 
 Soil 6.1 720 1000 
 Sediment 0.159 3.24e+003 0 
 Persistence Time: 74.3 hr


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