1-Chloro-2,2,4-trimethylpentane C8H17Cl structure

C8H17Cl structure
Molecular Formula C8H17Cl
Average mass 148.674 Da
Density 0.9±0.1 g/cm3
Boiling Point 157.6±8.0 °C at 760 mmHg
Flash Point 43.5±16.5 °C
Molar Refractivity 43.9±0.3 cm3
Polarizability 17.4±0.5 10-24cm3
Surface Tension 23.9±3.0 dyne/cm
Molar Volume 172.4±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 157.6±8.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 43.5±16.5 °C
Index of Refraction: 1.423
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.22
ACD/KOC (pH 5.5): 2123.92
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 312.22
ACD/KOC (pH 7.4): 2123.92
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 172.4±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) = 4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 144.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): -52.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.2 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 15.13
 log Kow used: 4.34 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 46.695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.96E-002 atm-m3/mole
 Group Method: 1.04E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.724E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.34 (KowWin est)
 Log Kaw used: 0.387 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.953
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3814
 Biowin2 (Non-Linear Model) : 0.0643
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4853 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3792 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3883
 Biowin6 (MITI Non-Linear Model): 0.2369
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0550
 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): 636 Pa (4.77 mm Hg)
 Log Koa (Koawin est ): 3.953
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.72E-009 
 Octanol/air (Koa) model: 2.2E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.7E-007 
 Mackay model : 3.77E-007 
 Octanol/air (Koa) model: 1.76E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.9049 E-12 cm3/molecule-sec
 Half-Life = 2.181 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.168 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.74E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 547.3
 Log Koc: 2.738 

 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 = 2.641 (BCF = 438)
 log Kow used: 4.34 (estimated)

 Volatilization from Water:
 Henry LC: 0.0596 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.256 hours
 Half-Life from Model Lake : 115.9 hours (4.831 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.80 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 29.06 percent
 Total to Air: 67.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.92 52.3 1000 
 Water 20.9 900 1000 
 Soil 59.3 1.8e+003 1000 
 Sediment 10.9 8.1e+003 0 
 Persistence Time: 373 hr




 

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