Montanic acid C28H56O2 structure

C28H56O2 structure
Molecular Formula C28H56O2
Average mass 424.743 Da
Density 0.9±0.1 g/cm3
Boiling Point 430.5±8.0 °C at 760 mmHg
Flash Point 192.5±13.3 °C
Molar Refractivity 133.3±0.3 cm3
Polarizability 52.9±0.5 10-24cm3
Surface Tension 33.5±3.0 dyne/cm
Molar Volume 485.4±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 430.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 192.5±13.3 °C
Index of Refraction: 1.462
Molar Refractivity: 133.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 1
ACD/LogP: 13.53
ACD/LogD (pH 5.5): 11.05
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 9.26
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 170861.27
Polar Surface Area: 37 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 485.4±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) = 12.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 498.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 200.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.11E-009 (Modified Grain method)
 MP (exp database): 90.9 deg C
 Subcooled liquid VP: 3.07E-008 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): 5.603e-008
 log Kow used: 12.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.2476e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.67E-004 atm-m3/mole
 Group Method: 2.34E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.092E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 12.86 (KowWin est)
 Log Kaw used: -1.450 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.310
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7264
 Biowin2 (Non-Linear Model) : 0.3691
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9235 (weeks )
 Biowin4 (Primary Survey Model) : 3.8896 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9149
 Biowin6 (MITI Non-Linear Model): 0.9298
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3013
 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): 4.09E-006 Pa (3.07E-008 mm Hg)
 Log Koa (Koawin est ): 14.310
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.733 
 Octanol/air (Koa) model: 50.1 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.964 
 Mackay model : 0.983 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 36.6109 E-12 cm3/molecule-sec
 Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.506 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.317E+006
 Log Koc: 6.726 

 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: 12.86 (estimated)

 Volatilization from Water:
 Henry LC: 0.00234 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.619 hours
 Half-Life from Model Lake : 201.4 hours (8.391 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 0.197 7.01 1000 
 Water 3.61 360 1000 
 Soil 30.4 720 1000 
 Sediment 65.8 3.24e+003 0 
 Persistence Time: 1.31e+003 hr




 

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