2,4-Dimethyl-2-(4-methyl-3-pentenyl)-1,3-dioxolane C11H20O2 structure

C11H20O2 structure
Molecular Formula C11H20O2
Average mass 184.275 Da
Density 0.9±0.1 g/cm3
Boiling Point 222.4±15.0 °C at 760 mmHg
Flash Point 87.0±16.0 °C
Molar Refractivity 54.1±0.3 cm3
Polarizability 21.5±0.5 10-24cm3
Surface Tension 29.1±3.0 dyne/cm
Molar Volume 206.2±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 222.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 87.0±16.0 °C
Index of Refraction: 1.438
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.48
ACD/KOC (pH 5.5): 1730.30
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.48
ACD/KOC (pH 7.4): 1730.30
Polar Surface Area: 18 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 206.2±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) = 3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 226.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 12.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.14 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 20.83
 log Kow used: 3.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 208.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.23E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.630E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.98 (KowWin est)
 Log Kaw used: -2.040 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.020
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2188
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5625 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4089 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3733
 Biowin6 (MITI Non-Linear Model): 0.1769
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4330
 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): 17.6 Pa (0.132 mm Hg)
 Log Koa (Koawin est ): 6.020
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.7E-007 
 Octanol/air (Koa) model: 2.57E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.16E-006 
 Mackay model : 1.36E-005 
 Octanol/air (Koa) model: 2.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 106.7857 E-12 cm3/molecule-sec
 Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.202 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 19.7
 Log Koc: 1.294 

 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 = 2.367 (BCF = 232.7)
 log Kow used: 3.98 (estimated)

 Volatilization from Water:
 Henry LC: 0.000223 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.949 hours
 Half-Life from Model Lake : 167.8 hours (6.992 days)

 Removal In Wastewater Treatment:
 Total removal: 34.92 percent
 Total biodegradation: 0.29 percent
 Total sludge adsorption: 27.78 percent
 Total to Air: 6.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0352 0.505 1000 
 Water 11.5 900 1000 
 Soil 85.8 1.8e+003 1000 
 Sediment 2.6 8.1e+003 0 
 Persistence Time: 976 hr




 

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