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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