3-(Trifluoromethyl)benzoic acid C8H5F3O2 structure

C8H5F3O2 structure
Molecular Formula C8H5F3O2
Average mass 190.119 Da
Density 1.4±0.1 g/cm3
Boiling Point 237.7±0.0 °C at 760 mmHg
Flash Point 102.9±27.3 °C
Molar Refractivity 38.2±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 33.8±3.0 dyne/cm
Molar Volume 135.5±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 237.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 102.9±27.3 °C
Index of Refraction: 1.475
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 15.29
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 135.5±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) = 2.84
 Log Kow (Exper. database match) = 2.95
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 254.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00781 (Modified Grain method)
 MP (exp database): 105.5 deg C
 BP (exp database): 238.5 deg C
 Subcooled liquid VP: 0.0479 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): 148.5
 log Kow used: 2.95 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 43.256 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 : 9.42E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.316E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.95 (exp database)
 Log Kaw used: -4.414 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.364
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3135
 Biowin2 (Non-Linear Model) : 0.0503
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3539 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3068 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6085
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7199
 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): 6.39 Pa (0.0479 mm Hg)
 Log Koa (Koawin est ): 7.364
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.7E-007 
 Octanol/air (Koa) model: 5.68E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.7E-005 
 Mackay model : 3.76E-005 
 Octanol/air (Koa) model: 0.000454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6651 E-12 cm3/molecule-sec
 Half-Life = 16.081 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.73E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 103.4
 Log Koc: 2.015 

 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: 2.95 (expkow database)

 Volatilization from Water:
 Henry LC: 9.42E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 858.4 hours (35.77 days)
 Half-Life from Model Lake : 9480 hours (395 days)

 Removal In Wastewater Treatment:
 Total removal: 5.34 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.16 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.92 386 1000 
 Water 18 900 1000 
 Soil 79.7 1.8e+003 1000 
 Sediment 0.367 8.1e+003 0 
 Persistence Time: 1.17e+003 hr




 

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