behenic acid C22H44O2 structure

C22H44O2 structure
Molecular Formula C22H44O2
Average mass 340.584 Da
Density 0.9±0.1 g/cm3
Boiling Point 391.8±5.0 °C at 760 mmHg
Flash Point 176.3±12.5 °C
Molar Refractivity 105.5±0.3 cm3
Polarizability 41.8±0.5 10-24cm3
Surface Tension 33.5±3.0 dyne/cm
Molar Volume 386.3±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 391.8±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 176.3±12.5 °C
Index of Refraction: 1.459
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 10.34
ACD/LogD (pH 5.5): 8.85
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 674186.69
ACD/LogD (pH 7.4): 7.06
ACD/BCF (pH 7.4): 32418.10
ACD/KOC (pH 7.4): 10815.64
Polar Surface Area: 37 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 386.3±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) = 9.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 428.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 158.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.89E-007 (Modified Grain method)
 MP (exp database): 81 deg C
 BP (exp database): 306 @ 60 mm Hg deg C
 Subcooled liquid VP: 1.67E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.048e-005
 log Kow used: 9.91 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1000 mg/L (10 deg C)
 Exper. Ref: HEDOC

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.9539e-005 mg/L
 Wat Sol (Exper. database match) = 1000.00
 Exper. Ref: HEDOC

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.58E-004 atm-m3/mole
 Group Method: 2.94E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.623E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.91 (KowWin est)
 Log Kaw used: -2.190 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.100
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7665
 Biowin2 (Non-Linear Model) : 0.6590
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1094 (weeks )
 Biowin4 (Primary Survey Model) : 4.0110 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8688
 Biowin6 (MITI Non-Linear Model): 0.9196
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1454
 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): 0.000223 Pa (1.67E-006 mm Hg)
 Log Koa (Koawin est ): 12.100
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0135 
 Octanol/air (Koa) model: 0.309 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.327 
 Mackay model : 0.519 
 Octanol/air (Koa) model: 0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.1326 E-12 cm3/molecule-sec
 Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.562 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.351E+005
 Log Koc: 5.131 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 9.91 (estimated)

 Volatilization from Water:
 Henry LC: 0.000294 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.559 hours
 Half-Life from Model Lake : 215.4 hours (8.974 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.3 9.12 1000 
 Water 3.72 360 1000 
 Soil 28.3 720 1000 
 Sediment 67.7 3.24e+003 0 
 Persistence Time: 1.25e+003 hr




 

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