Dimethyldioxirane C3H6O2 structure

C3H6O2 structure
Molecular Formula C3H6O2
Average mass 74.078 Da
Density 1.0±0.1 g/cm3
Boiling Point -21.6±23.0 °C at 760 mmHg
Flash Point -31.1±29.4 °C
Molar Refractivity 17.1±0.3 cm3
Polarizability 6.8±0.5 10-24cm3
Surface Tension 29.8±3.0 dyne/cm
Molar Volume 73.7±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: -21.6±23.0 °C at 760 mmHg
Vapour Pressure: 3704.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.1±3.0 kJ/mol
Flash Point: -31.1±29.4 °C
Index of Refraction: 1.382
Molar Refractivity: 17.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 61.69
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 61.69
Polar Surface Area: 25 Å2
Polarizability: 6.8±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 73.7±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) = 1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 50.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): -69.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 298 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4765
 log Kow used: 1.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2659.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.096E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.70 (KowWin est)
 Log Kaw used: -1.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.981
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5283
 Biowin2 (Non-Linear Model) : 0.5581
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8233 (weeks )
 Biowin4 (Primary Survey Model) : 3.5874 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5602
 Biowin6 (MITI Non-Linear Model): 0.6953
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3427
 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): 3.93E+004 Pa (295 mm Hg)
 Log Koa (Koawin est ): 2.981
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.63E-011 
 Octanol/air (Koa) model: 2.35E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.75E-009 
 Mackay model : 6.1E-009 
 Octanol/air (Koa) model: 1.88E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3346 E-12 cm3/molecule-sec
 Half-Life = 31.970 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.43E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 62.68
 Log Koc: 1.797 

 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 = 0.606 (BCF = 4.035)
 log Kow used: 1.70 (estimated)

 Volatilization from Water:
 Henry LC: 0.00128 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.272 hours
 Half-Life from Model Lake : 86.05 hours (3.585 days)

 Removal In Wastewater Treatment:
 Total removal: 35.75 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.40 percent
 Total to Air: 34.27 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 38 767 1000 
 Water 38.5 360 1000 
 Soil 23.5 720 1000 
 Sediment 0.104 3.24e+003 0 
 Persistence Time: 182 hr




 

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