Fluoromethyl methyl carbonate C3H5FO3 structure

C3H5FO3 structure
Molecular Formula C3H5FO3
Average mass 108.068 Da
Density 1.2±0.1 g/cm3
Boiling Point 79.1±15.0 °C at 760 mmHg
Flash Point 2.9±15.3 °C
Molar Refractivity 19.6±0.3 cm3
Polarizability 7.8±0.5 10-24cm3
Surface Tension 23.4±3.0 dyne/cm
Molar Volume 93.3±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 79.1±15.0 °C at 760 mmHg
Vapour Pressure: 90.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.0±3.0 kJ/mol
Flash Point: 2.9±15.3 °C
Index of Refraction: 1.341
Molar Refractivity: 19.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.27
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.27
Polar Surface Area: 36 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 93.3±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) = 0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 100.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): -119.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 37.3 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.836e+004
 log Kow used: 0.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 43115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.23E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.769E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.17 (KowWin est)
 Log Kaw used: -1.299 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.469
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6961
 Biowin2 (Non-Linear Model) : 0.8137
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9604 (weeks )
 Biowin4 (Primary Survey Model) : 3.6918 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4578
 Biowin6 (MITI Non-Linear Model): 0.0158
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7825
 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): 4.72E+003 Pa (35.4 mm Hg)
 Log Koa (Koawin est ): 1.469
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.36E-010 
 Octanol/air (Koa) model: 7.23E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.3E-008 
 Mackay model : 5.08E-008 
 Octanol/air (Koa) model: 5.78E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3581 E-12 cm3/molecule-sec
 Half-Life = 29.871 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.69E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 15.22
 Log Koc: 1.182 

 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: 0.17 (estimated)

 Volatilization from Water:
 Henry LC: 0.00123 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.556 hours
 Half-Life from Model Lake : 104.1 hours (4.339 days)

 Removal In Wastewater Treatment:
 Total removal: 34.83 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.25 percent
 Total to Air: 33.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 43.9 717 1000 
 Water 44 360 1000 
 Soil 12 720 1000 
 Sediment 0.0815 3.24e+003 0 
 Persistence Time: 161 hr




 

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