vinyl glycidyl ether C5H8O2 structure

C5H8O2 structure
Molecular Formula C5H8O2
Average mass 100.116 Da
Density 1.0±0.1 g/cm3
Boiling Point 114.2±13.0 °C at 760 mmHg
Flash Point 23.6±19.4 °C
Molar Refractivity 26.3±0.3 cm3
Polarizability 10.4±0.5 10-24cm3
Surface Tension 31.9±3.0 dyne/cm
Molar Volume 99.8±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 114.2±13.0 °C at 760 mmHg
Vapour Pressure: 23.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 23.6±19.4 °C
Index of Refraction: 1.439
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.92
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.92
Polar Surface Area: 22 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 99.8±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) = -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 105.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): -56.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 33.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.261e+005
 log Kow used: -0.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.623e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.24E-005 atm-m3/mole
 Group Method: 1.62E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.542E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.04 (KowWin est)
 Log Kaw used: -3.295 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.255
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0052
 Biowin2 (Non-Linear Model) : 0.0051
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9606 (weeks )
 Biowin4 (Primary Survey Model) : 3.6838 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5174
 Biowin6 (MITI Non-Linear Model): 0.5108
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0464
 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): 4.29E+003 Pa (32.2 mm Hg)
 Log Koa (Koawin est ): 3.255
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.99E-010 
 Octanol/air (Koa) model: 4.42E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.52E-008 
 Mackay model : 5.59E-008 
 Octanol/air (Koa) model: 3.53E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.6960 E-12 cm3/molecule-sec
 Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.078 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): 4.06E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 2.507E-003 L/mol-sec
 Ka Half-Life at pH 7: 87.596 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.04 (estimated)

 Volatilization from Water:
 Henry LC: 1.24E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 48.27 hours (2.011 days)
 Half-Life from Model Lake : 610.4 hours (25.43 days)

 Removal In Wastewater Treatment:
 Total removal: 2.53 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.69 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.882 5.15 1000 
 Water 48.4 360 1000 
 Soil 50.7 720 1000 
 Sediment 0.0892 3.24e+003 0 
 Persistence Time: 315 hr




 

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