10-Undecen-1-ol C11H22O structure

C11H22O structure
Molecular Formula C11H22O
Average mass 170.292 Da
Density 0.8±0.1 g/cm3
Boiling Point 250.0±0.0 °C at 760 mmHg
Flash Point 93.3±0.0 °C
Molar Refractivity 54.3±0.3 cm3
Polarizability 21.5±0.5 10-24cm3
Surface Tension 30.3±3.0 dyne/cm
Molar Volume 202.7±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 250.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.6±6.0 kJ/mol
Flash Point: 93.3±0.0 °C
Index of Refraction: 1.448
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 267.42
ACD/KOC (pH 5.5): 1901.06
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.42
ACD/KOC (pH 7.4): 1901.06
Polar Surface Area: 20 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 202.7±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) = 4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 254.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): 17.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00325 (Mean VP of Antoine & Grain methods)
 MP (exp database): -2 deg C
 BP (exp database): 250 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 57.53
 log Kow used: 4.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 25.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.41E-005 atm-m3/mole
 Group Method: 3.46E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.266E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.14 (KowWin est)
 Log Kaw used: -2.655 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.795
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8252
 Biowin2 (Non-Linear Model) : 0.8466
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9828 (weeks )
 Biowin4 (Primary Survey Model) : 3.7315 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8300
 Biowin6 (MITI Non-Linear Model): 0.9285
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9822
 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): 0.421 Pa (0.00316 mm Hg)
 Log Koa (Koawin est ): 6.795
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.12E-006 
 Octanol/air (Koa) model: 1.53E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000257 
 Mackay model : 0.000569 
 Octanol/air (Koa) model: 0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.5010 E-12 cm3/molecule-sec
 Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.093 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000413 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 177.4
 Log Koc: 2.249 

 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 = 1.490 (BCF = 30.87)
 log Kow used: 4.14 (estimated)

 Volatilization from Water:
 Henry LC: 5.41E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 15.45 hours
 Half-Life from Model Lake : 278 hours (11.58 days)

 Removal In Wastewater Treatment:
 Total removal: 38.22 percent
 Total biodegradation: 0.37 percent
 Total sludge adsorption: 36.10 percent
 Total to Air: 1.75 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.535 4.87 1000 
 Water 21.2 360 1000 
 Soil 74.6 720 1000 
 Sediment 3.67 3.24e+003 0 
 Persistence Time: 463 hr




 

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