1-Chloro-2,3,3-trimethylbutane C7H15Cl structure

Flashcard maker : Lily Taylor

Molecular Formula C7H15Cl
Average mass 134.647 Da
Density 0.9±0.1 g/cm3
Boiling Point 133.2±8.0 °C at 760 mmHg
Flash Point 29.7±16.5 °C
Molar Refractivity 39.3±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 23.0±3.0 dyne/cm
Molar Volume 155.9±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.9±0.1 g/cm3
Boiling Point: 133.2±8.0 °C at 760 mmHg
Vapour Pressure: 10.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 29.7±16.5 °C
Index of Refraction: 1.418
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 315.20
ACD/KOC (pH 5.5): 2138.41
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 315.20
ACD/KOC (pH 7.4): 2138.41
Polar Surface Area: 0 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 155.9±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) = 3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 121.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): -64.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 14.5 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 45.53
 log Kow used: 3.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 145.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.49E-002 atm-m3/mole
 Group Method: 7.39E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.642E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.85 (KowWin est)
 Log Kaw used: 0.264 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.586
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3881
 Biowin2 (Non-Linear Model) : 0.0773
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5163 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3994 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3806
 Biowin6 (MITI Non-Linear Model): 0.2325
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0290
 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): 1.81E+003 Pa (13.6 mm Hg)
 Log Koa (Koawin est ): 3.586
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.65E-009 
 Octanol/air (Koa) model: 9.46E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.98E-008 
 Mackay model : 1.32E-007 
 Octanol/air (Koa) model: 7.57E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9647 E-12 cm3/molecule-sec
 Half-Life = 5.444 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 65.329 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.61E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 298.3
 Log Koc: 2.475 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.652E-015 L/mol-sec
 Kb Half-Life at pH 8: 1.329E+013 years 
 Kb Half-Life at pH 7: 1.329E+014 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.263 (BCF = 183.4)
 log Kow used: 3.85 (estimated)

 Volatilization from Water:
 Henry LC: 0.0449 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.199 hours
 Half-Life from Model Lake : 110.4 hours (4.599 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.15 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 13.93 percent
 Total to Air: 81.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 20.8 131 1000 
 Water 30.5 900 1000 
 Soil 43.6 1.8e+003 1000 
 Sediment 5.07 8.1e+003 0 
 Persistence Time: 256 hr




 

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