Parasorbic Acid C6H8O2 structure

Flashcard maker : Sean Mitchell

Molecular Formula C6H8O2
Average mass 112.127 Da
Density 1.0┬▒0.1 g/cm3
Boiling Point 227.7┬▒19.0 °C at 760 mmHg
Flash Point 86.0┬▒18.9 °C
Molar Refractivity 29.1┬▒0.3 cm3
Polarizability 11.5┬▒0.5 10-24cm3
Surface Tension 30.3┬▒3.0 dyne/cm
Molar Volume 107.3┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      <25 ┬░C FooDB FDB001425

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

Density: 1.0┬▒0.1 g/cm3
Boiling Point: 227.7┬▒19.0 °C at 760 mmHg
Vapour Pressure: 0.1┬▒0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4┬▒3.0 kJ/mol
Flash Point: 86.0┬▒18.9 °C
Index of Refraction: 1.455
Molar Refractivity: 29.1┬▒0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 48.34
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 48.34
Polar Surface Area: 26 Å2
Polarizability: 11.5┬▒0.5 10-24cm3
Surface Tension: 30.3┬▒3.0 dyne/cm
Molar Volume: 107.3┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 215.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): -22.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.163 (Mean VP of Antoine & Grain methods)
 MP (exp database): < 25 deg C
 BP (exp database): 121 @ 22 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.992e+004
 log Kow used: 0.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9222.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.48E-005 atm-m3/mole
 Group Method: 1.41E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.817E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.39 (KowWin est)
 Log Kaw used: -2.460 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.850
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8683
 Biowin2 (Non-Linear Model) : 0.9959
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0916 (weeks )
 Biowin4 (Primary Survey Model) : 3.9149 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7673
 Biowin6 (MITI Non-Linear Model): 0.8719
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7008
 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): 20.1 Pa (0.151 mm Hg)
 Log Koa (Koawin est ): 2.850
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.49E-007 
 Octanol/air (Koa) model: 1.74E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.38E-006 
 Mackay model : 1.19E-005 
 Octanol/air (Koa) model: 1.39E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.4140 E-12 cm3/molecule-sec
 Half-Life = 0.652 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.820 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 21.31
 Log Koc: 1.329 

 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: 0.39 (estimated)

 Volatilization from Water:
 Henry LC: 1.41E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 45.05 hours (1.877 days)
 Half-Life from Model Lake : 580.2 hours (24.18 days)

 Removal In Wastewater Treatment:
 Total removal: 2.63 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.78 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.53 9.49 1000 
 Water 47.4 360 1000 
 Soil 51 720 1000 
 Sediment 0.0887 3.24e+003 0 
 Persistence Time: 318 hr


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