2,5-Dimethoxy-2,5-dimethyl-2,5-dihydrofuran C8H14O3 structure

C8H14O3 structure
Molecular Formula C8H14O3
Average mass 158.195 Da
Density 1.0±0.1 g/cm3
Boiling Point 185.6±40.0 °C at 760 mmHg
Flash Point 58.7±24.6 °C
Molar Refractivity 42.2±0.4 cm3
Polarizability 16.7±0.5 10-24cm3
Surface Tension 29.5±5.0 dyne/cm
Molar Volume 155.4±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 185.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 58.7±24.6 °C
Index of Refraction: 1.455
Molar Refractivity: 42.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 62.77
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 62.77
Polar Surface Area: 28 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 29.5±5.0 dyne/cm
Molar Volume: 155.4±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) = 2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 174.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.67 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 663.4
 log Kow used: 2.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4607.9 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 : 7.13E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.240E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.37 (KowWin est)
 Log Kaw used: -4.535 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.905
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.7377
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3993 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2834 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3952
 Biowin6 (MITI Non-Linear Model): 0.1931
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0695
 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): 203 Pa (1.52 mm Hg)
 Log Koa (Koawin est ): 6.905
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.48E-008 
 Octanol/air (Koa) model: 1.97E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.35E-007 
 Mackay model : 1.18E-006 
 Octanol/air (Koa) model: 0.000158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 59.0112 E-12 cm3/molecule-sec
 Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.175 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 8.59E-007 (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 = 1.123 (BCF = 13.27)
 log Kow used: 2.37 (estimated)

 Volatilization from Water:
 Henry LC: 7.13E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1034 hours (43.09 days)
 Half-Life from Model Lake : 1.139E+004 hours (474.4 days)

 Removal In Wastewater Treatment:
 Total removal: 2.82 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.68 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.215 4.23 1000 
 Water 24.8 900 1000 
 Soil 74.8 1.8e+003 1000 
 Sediment 0.162 8.1e+003 0 
 Persistence Time: 909 hr




 

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