1,1,1-trichloro-2-methyl-propane C4H6Cl3 structure

Flashcard maker : Lily Taylor

C4H6Cl3 structure
Molecular Formula C4H6Cl3
Average mass Da
Density
Boiling Point 124.2±8.0 °C at 760 mmHg
Flash Point 43.2±14.0 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:
Boiling Point: 124.2±8.0 °C at 760 mmHg
Vapour Pressure: 15.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 43.2±14.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.37
ACD/KOC (pH 5.5): 1028.56
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.37
ACD/KOC (pH 7.4): 1028.56
Polar Surface Area: 0 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) = 3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 100.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -58.18 (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): 58.15
 log Kow used: 3.59 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 236.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.53E-003 atm-m3/mole
 Group Method: 3.88E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.363E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.59 (KowWin est)
 Log Kaw used: -0.512 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.102
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1526
 Biowin2 (Non-Linear Model) : 0.0014
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1107 (months )
 Biowin4 (Primary Survey Model) : 3.1595 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2528
 Biowin6 (MITI Non-Linear Model): 0.0238
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1329
 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): 4.73E+003 Pa (35.5 mm Hg)
 Log Koa (Koawin est ): 4.102
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.34E-010 
 Octanol/air (Koa) model: 3.1E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.29E-008 
 Mackay model : 5.07E-008 
 Octanol/air (Koa) model: 2.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4684 E-12 cm3/molecule-sec
 Half-Life = 22.834 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.68E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 154.4
 Log Koc: 2.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.287E-012 L/mol-sec
 Kb Half-Life at pH 8: 4.154E+009 years 
 Kb Half-Life at pH 7: 4.154E+010 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.063 (BCF = 115.5)
 log Kow used: 3.59 (estimated)

 Volatilization from Water:
 Henry LC: 0.0388 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.316 hours
 Half-Life from Model Lake : 120.9 hours (5.038 days)

 Removal In Wastewater Treatment:
 Total removal: 94.16 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 8.66 percent
 Total to Air: 85.45 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 30.8 548 1000 
 Water 34.1 1.44e+003 1000 
 Soil 31.4 2.88e+003 1000 
 Sediment 3.69 1.3e+004 0 
 Persistence Time: 247 hr




 

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