3-chloro-1,1,1-trifluoropropane C3H4ClF3 structure

C3H4ClF3 structure
Molecular Formula C3H4ClF3
Average mass 132.512 Da
Density 1.3±0.1 g/cm3
Boiling Point 44.1±8.0 °C at 760 mmHg
Flash Point -6.8±10.4 °C
Molar Refractivity 21.3±0.3 cm3
Polarizability 8.4±0.5 10-24cm3
Surface Tension 16.6±3.0 dyne/cm
Molar Volume 105.8±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 44.1±8.0 °C at 760 mmHg
Vapour Pressure: 380.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.6±3.0 kJ/mol
Flash Point: -6.8±10.4 °C
Index of Refraction: 1.324
Molar Refractivity: 21.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.24
ACD/KOC (pH 5.5): 244.55
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.24
ACD/KOC (pH 7.4): 244.55
Polar Surface Area: 0 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 16.6±3.0 dyne/cm
Molar Volume: 105.8±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) = 2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 45.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): -101.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 355 (Mean VP of Antoine & Grain methods)
 MP (exp database): -106.5 deg C
 BP (exp database): 45.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 123
 log Kow used: 2.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 305.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.60E-001 atm-m3/mole
 Group Method: 3.08E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.032E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.48 (KowWin est)
 Log Kaw used: 1.168 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.312
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0526
 Biowin2 (Non-Linear Model) : 0.0017
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2202 (months )
 Biowin4 (Primary Survey Model) : 3.2815 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4700
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8734
 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): 4.69E+004 Pa (352 mm Hg)
 Log Koa (Koawin est ): 1.312
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.39E-011 
 Octanol/air (Koa) model: 5.04E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.31E-009 
 Mackay model : 5.11E-009 
 Octanol/air (Koa) model: 4.03E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4604 E-12 cm3/molecule-sec
 Half-Life = 23.231 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.71E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 178.2
 Log Koc: 2.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.682E-008 L/mol-sec
 Kb Half-Life at pH 8: 5.965E+005 years 
 Kb Half-Life at pH 7: 5.965E+006 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.213 (BCF = 16.33)
 log Kow used: 2.48 (estimated)

 Volatilization from Water:
 Henry LC: 0.0308 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.197 hours
 Half-Life from Model Lake : 109.6 hours (4.566 days)

 Removal In Wastewater Treatment:
 Total removal: 92.32 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.11 percent
 Total to Air: 91.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 45.1 558 1000 
 Water 49.1 1.44e+003 1000 
 Soil 5.41 2.88e+003 1000 
 Sediment 0.405 1.3e+004 0 
 Persistence Time: 172 hr


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