UNII:0SL9QL3RWN C11H22O2 structure

C11H22O2 structure
Molecular Formula C11H22O2
Average mass 186.291 Da
Density 0.9±0.1 g/cm3
Boiling Point 203.9±8.0 °C at 760 mmHg
Flash Point 78.9±5.4 °C
Molar Refractivity 54.7±0.3 cm3
Polarizability 21.7±0.5 10-24cm3
Surface Tension 27.2±3.0 dyne/cm
Molar Volume 214.3±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 203.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 78.9±5.4 °C
Index of Refraction: 1.424
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 567.63
ACD/KOC (pH 5.5): 3258.09
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 567.63
ACD/KOC (pH 7.4): 3258.09
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 214.3±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) = 4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 206.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.258 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 14.51
 log Kow used: 4.15 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 40.269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.69E-003 atm-m3/mole
 Group Method: 4.55E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.359E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.15 (KowWin est)
 Log Kaw used: -1.161 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.311
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9415
 Biowin2 (Non-Linear Model) : 0.9981
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2260 (weeks )
 Biowin4 (Primary Survey Model) : 4.0770 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5996
 Biowin6 (MITI Non-Linear Model): 0.7667
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1442
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 31.6 Pa (0.237 mm Hg)
 Log Koa (Koawin est ): 5.311
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.49E-008 
 Octanol/air (Koa) model: 5.02E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.43E-006 
 Mackay model : 7.59E-006 
 Octanol/air (Koa) model: 4.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.8067 E-12 cm3/molecule-sec
 Half-Life = 1.091 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.088 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.51E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 367.1
 Log Koc: 2.565 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.232E-003 L/mol-sec
 Kb Half-Life at pH 8: 17.828 years 
 Kb Half-Life at pH 7: 178.276 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.499 (BCF = 315.7)
 log Kow used: 4.15 (estimated)

 Volatilization from Water:
 Henry LC: 0.00455 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.568 hours
 Half-Life from Model Lake : 131.6 hours (5.482 days)

 Removal In Wastewater Treatment:
 Total removal: 73.39 percent
 Total biodegradation: 0.20 percent
 Total sludge adsorption: 28.07 percent
 Total to Air: 45.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.64 26.2 1000 
 Water 16 360 1000 
 Soil 77.5 720 1000 
 Sediment 2.83 3.24e+003 0 
 Persistence Time: 392 hr




 

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