1,1,2-Trichloro-1,2,2-trifluoroethane C2Cl3F3 structure – Flashcards

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

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.09
 Log Kow (Exper. database match) = 3.16
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 47.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -75.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 320 (Mean VP of Antoine & Grain methods)
 MP (exp database): -35 deg C
 BP (exp database): 47.7 deg C
 VP (exp database): 3.63E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 18.36
 log Kow used: 3.16 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 170 mg/L (25 deg C)
 Exper. Ref: HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 121.08 mg/L
 Wat Sol (Exper. database match) = 170.00
 Exper. Ref: HORVATH,AL ET AL. (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.67E-001 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 5.26E-01 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.297E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.16 (exp database)
 Log Kaw used: 1.333 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.827
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0437
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8413 (months )
 Biowin4 (Primary Survey Model) : 2.9687 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3453
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1236
 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): 4.84E+004 Pa (363 mm Hg)
 Log Koa (Koawin est ): 1.827
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.2E-011 
 Octanol/air (Koa) model: 1.65E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.24E-009 
 Mackay model : 4.96E-009 
 Octanol/air (Koa) model: 1.32E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.6E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 224.7
 Log Koc: 2.352 

 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 = 1.733 (BCF = 54.1)
 log Kow used: 3.16 (expkow database)

 Volatilization from Water:
 Henry LC: 0.526 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.398 hours
 Half-Life from Model Lake : 130 hours (5.418 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.52 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 3.49 percent
 Total to Air: 96.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 49.3 1e+005 1000 
 Water 47.3 1.44e+003 1000 
 Soil 1.66 2.88e+003 1000 
 Sediment 1.74 1.3e+004 0 
 Persistence Time: 177 hr