Tetramethyl-1,2-dioxetane C6H12O2 structure

C6H12O2 structure
Molecular Formula C6H12O2
Average mass 116.158 Da
Density 0.9±0.1 g/cm3
Boiling Point 68.6±7.0 °C at 760 mmHg
Flash Point 12.1±25.0 °C
Molar Refractivity 31.1±0.3 cm3
Polarizability 12.3±0.5 10-24cm3
Surface Tension 26.8±3.0 dyne/cm
Molar Volume 129.9±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 68.6±7.0 °C at 760 mmHg
Vapour Pressure: 150.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.7±3.0 kJ/mol
Flash Point: 12.1±25.0 °C
Index of Refraction: 1.394
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.31
ACD/KOC (pH 5.5): 158.43
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.31
ACD/KOC (pH 7.4): 158.43
Polar Surface Area: 18 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 129.9±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) = 2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 107.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 32.2 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1013
 log Kow used: 2.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 749.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.99E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.858E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.35 (KowWin est)
 Log Kaw used: -0.913 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.263
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3244
 Biowin2 (Non-Linear Model) : 0.1103
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5182 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3733 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5034
 Biowin6 (MITI Non-Linear Model): 0.5120
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1507
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.07E+003 Pa (30.5 mm Hg)
 Log Koa (Koawin est ): 3.263
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.38E-010 
 Octanol/air (Koa) model: 4.5E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.66E-008 
 Mackay model : 5.9E-008 
 Octanol/air (Koa) model: 3.6E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6691 E-12 cm3/molecule-sec
 Half-Life = 15.985 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.28E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 289.6
 Log Koc: 2.462 

 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 = 1.112 (BCF = 12.95)
 log Kow used: 2.35 (estimated)

 Volatilization from Water:
 Henry LC: 0.00299 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.311 hours
 Half-Life from Model Lake : 104.7 hours (4.361 days)

 Removal In Wastewater Treatment:
 Total removal: 55.19 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.63 percent
 Total to Air: 53.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 32.3 384 1000 
 Water 38.6 900 1000 
 Soil 28.9 1.8e+003 1000 
 Sediment 0.244 8.1e+003 0 
 Persistence Time: 217 hr




 

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