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:
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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