Benzoic acid, (-)-menthyl ester C17H24O2 structure

C17H24O2 structure
Molecular Formula C17H24O2
Average mass 260.371 Da
Density 1.0±0.1 g/cm3
Boiling Point 341.1±11.0 °C at 760 mmHg
Flash Point 154.9±5.4 °C
Molar Refractivity 77.4±0.4 cm3
Polarizability 30.7±0.5 10-24cm3
Surface Tension 36.4±5.0 dyne/cm
Molar Volume 257.4±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 341.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 154.9±5.4 °C
Index of Refraction: 1.513
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13612.63
ACD/KOC (pH 5.5): 31671.14
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13612.63
ACD/KOC (pH 7.4): 31671.14
Polar Surface Area: 26 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 36.4±5.0 dyne/cm
Molar Volume: 257.4±5.0 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) = 5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 331.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 70.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000138 (Modified Grain method)
 Subcooled liquid VP: 0.000368 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): 0.2124
 log Kow used: 5.84 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.96E-004 atm-m3/mole
 Group Method: 1.28E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.226E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.84 (KowWin est)
 Log Kaw used: -2.096 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.936
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9259
 Biowin2 (Non-Linear Model) : 0.9945
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7860 (weeks )
 Biowin4 (Primary Survey Model) : 3.7059 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3694
 Biowin6 (MITI Non-Linear Model): 0.1591
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1027
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0491 Pa (0.000368 mm Hg)
 Log Koa (Koawin est ): 7.936
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.11E-005 
 Octanol/air (Koa) model: 2.12E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0022 
 Mackay model : 0.00487 
 Octanol/air (Koa) model: 0.00169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.1458 E-12 cm3/molecule-sec
 Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.371 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00354 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.381E+004
 Log Koc: 4.140 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.332 years 
 Kb Half-Life at pH 7: 23.323 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.798 (BCF = 6282)
 log Kow used: 5.84 (estimated)

 Volatilization from Water:
 Henry LC: 0.000128 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.027 hours
 Half-Life from Model Lake : 233.8 hours (9.741 days)

 Removal In Wastewater Treatment:
 Total removal: 91.37 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 90.42 percent
 Total to Air: 0.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.705 12.7 1000 
 Water 8.44 360 1000 
 Soil 42.4 720 1000 
 Sediment 48.5 3.24e+003 0 
 Persistence Time: 818 hr




 

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