2-Methylene-1,3-dioxolane C4H6O2 structure

C4H6O2 structure
Molecular Formula C4H6O2
Average mass 86.089 Da
Density 1.0±0.1 g/cm3
Boiling Point 120.4±20.0 °C at 760 mmHg
Flash Point 34.0±21.3 °C
Molar Refractivity 21.5±0.4 cm3
Polarizability 8.5±0.5 10-24cm3
Surface Tension 25.1±5.0 dyne/cm
Molar Volume 83.3±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 120.4±20.0 °C at 760 mmHg
Vapour Pressure: 18.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 34.0±21.3 °C
Index of Refraction: 1.430
Molar Refractivity: 21.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.26
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.26
Polar Surface Area: 18 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 25.1±5.0 dyne/cm
Molar Volume: 83.3±5.0 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) = 0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 94.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -57.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 53.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.037e+005
 log Kow used: 0.10 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.0384e+005 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 : 1.18E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.888E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.10 (KowWin est)
 Log Kaw used: -1.317 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.417
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0118
 Biowin2 (Non-Linear Model) : 0.0062
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9916 (weeks )
 Biowin4 (Primary Survey Model) : 3.7040 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5108
 Biowin6 (MITI Non-Linear Model): 0.5881
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0655
 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): 6.88E+003 Pa (51.6 mm Hg)
 Log Koa (Koawin est ): 1.417
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.36E-010 
 Octanol/air (Koa) model: 6.41E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.58E-008 
 Mackay model : 3.49E-008 
 Octanol/air (Koa) model: 5.13E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 95.8360 E-12 cm3/molecule-sec
 Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.339 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec
 Half-Life = 0.262 Days (at 7E11 mol/cm3)
 Half-Life = 6.287 Hrs
 Fraction sorbed to airborne particulates (phi): 2.53E-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]:
 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: 0.10 (estimated)

 Volatilization from Water:
 Henry LC: 0.00118 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.407 hours
 Half-Life from Model Lake : 93.15 hours (3.881 days)

 Removal In Wastewater Treatment:
 Total removal: 33.98 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.26 percent
 Total to Air: 32.65 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.23 1.88 1000 
 Water 76.1 360 1000 
 Soil 21.6 720 1000 
 Sediment 0.141 3.24e+003 0 
 Persistence Time: 91.8 hr




 

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