hexadecandioic acid C16H30O4 structure

C16H30O4 structure
Molecular Formula C16H30O4
Average mass 286.407 Da
Density 1.0±0.1 g/cm3
Boiling Point 457.5±18.0 °C at 760 mmHg
Flash Point 244.6±17.7 °C
Molar Refractivity 79.3±0.3 cm3
Polarizability 31.4±0.5 10-24cm3
Surface Tension 40.8±3.0 dyne/cm
Molar Volume 281.9±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 457.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 244.6±17.7 °C
Index of Refraction: 1.475
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 44.92
ACD/KOC (pH 5.5): 187.05
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 281.9±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) = 5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 429.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): 173.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.54E-008 (Modified Grain method)
 Subcooled liquid VP: 1.56E-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): 1.494
 log Kow used: 5.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.35336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.62E-010 atm-m3/mole
 Group Method: 2.56E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.145E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.14 (KowWin est)
 Log Kaw used: -8.179 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.319
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7566
 Biowin2 (Non-Linear Model) : 0.5567
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2954 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2056 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9142
 Biowin6 (MITI Non-Linear Model): 0.9269
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.5735
 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): 0.000208 Pa (1.56E-006 mm Hg)
 Log Koa (Koawin est ): 13.319
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0144 
 Octanol/air (Koa) model: 5.12 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.343 
 Mackay model : 0.536 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.7198 E-12 cm3/molecule-sec
 Half-Life = 0.542 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.509 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9783
 Log Koc: 3.990 

 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 = 0.750 (BCF = 5.623)
 log Kow used: 5.14 (estimated)

 Volatilization from Water:
 Henry LC: 2.56E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.871E+007 hours (1.613E+006 days)
 Half-Life from Model Lake : 4.222E+008 hours (1.759E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 81.68 percent
 Total biodegradation: 0.70 percent
 Total sludge adsorption: 80.97 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 0.0011 13 1000 
 Water 14.6 208 1000 
 Soil 71.4 416 1000 
 Sediment 14 1.87e+003 0 
 Persistence Time: 533 hr




 

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