2,4,6-Triethyl-1,3,5-trioxane C9H18O3 structure

C9H18O3 structure
Molecular Formula C9H18O3
Average mass 174.237 Da
Density 0.9±0.1 g/cm3
Boiling Point 201.1±20.0 °C at 760 mmHg
Flash Point 64.3±19.1 °C
Molar Refractivity 46.6±0.3 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 29.0±3.0 dyne/cm
Molar Volume 192.3±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 201.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 64.3±19.1 °C
Index of Refraction: 1.400
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.76
ACD/KOC (pH 5.5): 164.49
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.76
ACD/KOC (pH 7.4): 164.49
Polar Surface Area: 28 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 192.3±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) = 2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 218.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 5.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.209 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 824.1
 log Kow used: 2.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 826.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.08E-006 atm-m3/mole
 Group Method: 9.09E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.814E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.17 (KowWin est)
 Log Kaw used: -4.355 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.525
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3775
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7881 (weeks )
 Biowin4 (Primary Survey Model) : 3.5671 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3850
 Biowin6 (MITI Non-Linear Model): 0.1338
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0219
 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): 26 Pa (0.195 mm Hg)
 Log Koa (Koawin est ): 6.525
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.15E-007 
 Octanol/air (Koa) model: 8.22E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.17E-006 
 Mackay model : 9.23E-006 
 Octanol/air (Koa) model: 6.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.1488 E-12 cm3/molecule-sec
 Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.257 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.7E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.970 (BCF = 9.342)
 log Kow used: 2.17 (estimated)

 Volatilization from Water:
 Henry LC: 1.08E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 716.9 hours (29.87 days)
 Half-Life from Model Lake : 7932 hours (330.5 days)

 Removal In Wastewater Treatment:
 Total removal: 2.49 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.34 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.839 8.52 1000 
 Water 29.7 360 1000 
 Soil 69.3 720 1000 
 Sediment 0.128 3.24e+003 0 
 Persistence Time: 434 hr




 

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