Melissic acid C30H60O2 structure

C30H60O2 structure
Molecular Formula C30H60O2
Average mass 452.796 Da
Density 0.9±0.1 g/cm3
Boiling Point 441.4±8.0 °C at 760 mmHg
Flash Point 196.9±13.3 °C
Molar Refractivity 142.6±0.3 cm3
Polarizability 56.5±0.5 10-24cm3
Surface Tension 33.5±3.0 dyne/cm
Molar Volume 518.4±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 441.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 196.9±13.3 °C
Index of Refraction: 1.462
Molar Refractivity: 142.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 1
ACD/LogP: 14.59
ACD/LogD (pH 5.5): 11.92
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.13
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 505380.56
Polar Surface Area: 37 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 518.4±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) = 13.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 521.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): 215.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.72E-009 (Modified Grain method)
 MP (exp database): 93.6 deg C
 Subcooled liquid VP: 7.91E-009 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): 5.409e-009
 log Kow used: 13.84 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.5281e-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 : 1.53E-003 atm-m3/mole
 Group Method: 4.66E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.895E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 13.84 (KowWin est)
 Log Kaw used: -1.204 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.044
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7131
 Biowin2 (Non-Linear Model) : 0.2820
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8615 (weeks )
 Biowin4 (Primary Survey Model) : 3.8491 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9302
 Biowin6 (MITI Non-Linear Model): 0.9330
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3533
 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): 1.05E-006 Pa (7.91E-009 mm Hg)
 Log Koa (Koawin est ): 15.044
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.84 
 Octanol/air (Koa) model: 272 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.99 
 Mackay model : 0.996 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.4370 E-12 cm3/molecule-sec
 Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.255 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.809E+007
 Log Koc: 7.257 

 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: 13.84 (estimated)

 Volatilization from Water:
 Henry LC: 0.00466 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.439 hours
 Half-Life from Model Lake : 205 hours (8.543 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 0.178 6.51 1000 
 Water 3.6 360 1000 
 Soil 30.7 720 1000 
 Sediment 65.5 3.24e+003 0 
 Persistence Time: 1.31e+003 hr




 

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