trifluroacetate C2F3O2 structure

C2F3O2 structure
Molecular Formula C2F3O2
Average mass 113.016 Da
Density
Boiling Point 72.2±35.0 °C at 760 mmHg
Flash Point -2.5±25.9 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point: 72.2±35.0 °C at 760 mmHg
Vapour Pressure: 96.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±6.0 kJ/mol
Flash Point: -2.5±25.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -3.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 105.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): -24.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 116 (Mean VP of Antoine & Grain methods)
 MP (exp database): -15.2 deg C
 BP (exp database): 73 deg C
 VP (exp database): 1.10E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.745e+004
 log Kow used: 0.50 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 91486 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.31E-006 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.11E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.786E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.50 (KowWin est)
 Log Kaw used: -5.343 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.843
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2455
 Biowin2 (Non-Linear Model) : 0.0257
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7988 (weeks )
 Biowin4 (Primary Survey Model) : 3.7944 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6062
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0229
 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): 1.47E+004 Pa (110 mm Hg)
 Log Koa (Koawin est ): 5.843
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.05E-010 
 Octanol/air (Koa) model: 1.71E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.39E-009 
 Mackay model : 1.64E-008 
 Octanol/air (Koa) model: 1.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5200 E-12 cm3/molecule-sec
 Half-Life = 20.569 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.19E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.738
 Log Koc: 0.437 

 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: 0.50 (estimated)

 Volatilization from Water:
 Henry LC: 1.11E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 5633 hours (234.7 days)
 Half-Life from Model Lake : 6.154E+004 hours (2564 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.05 2.14e+003 1000 
 Water 38.9 360 1000 
 Soil 58.9 720 1000 
 Sediment 0.0734 3.24e+003 0 
 Persistence Time: 521 hr




 

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