2,2,3-Trimethyldecane C13H28 structure

C13H28 structure
Molecular Formula C13H28
Average mass 184.361 Da
Density 0.8±0.1 g/cm3
Boiling Point 221.4±7.0 °C at 760 mmHg
Flash Point 83.8±11.7 °C
Molar Refractivity 62.2±0.3 cm3
Polarizability 24.7±0.5 10-24cm3
Surface Tension 24.5±3.0 dyne/cm
Molar Volume 243.5±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 221.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.9±0.8 kJ/mol
Flash Point: 83.8±11.7 °C
Index of Refraction: 1.424
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 47325.95
ACD/KOC (pH 5.5): 77271.37
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 47325.95
ACD/KOC (pH 7.4): 77271.37
Polar Surface Area: 0 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 243.5±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) = 6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 193.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): -25.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.697 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.03948
 log Kow used: 6.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.012002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.24E+001 atm-m3/mole
 Group Method: 2.74E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.283E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.54 (KowWin est)
 Log Kaw used: 2.705 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.835
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5843
 Biowin2 (Non-Linear Model) : 0.6251
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8780 (weeks )
 Biowin4 (Primary Survey Model) : 3.6974 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4791
 Biowin6 (MITI Non-Linear Model): 0.5440
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2236
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.3693
 BioHC Half-Life (days) : 23.4025

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 85.1 Pa (0.638 mm Hg)
 Log Koa (Koawin est ): 3.835
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.53E-008 
 Octanol/air (Koa) model: 1.68E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.27E-006 
 Mackay model : 2.82E-006 
 Octanol/air (Koa) model: 1.34E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.9855 E-12 cm3/molecule-sec
 Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.709 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.05E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6366
 Log Koc: 3.804 

 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 = 4.337 (BCF = 2.171e+004)
 log Kow used: 6.54 (estimated)

 Volatilization from Water:
 Henry LC: 12.4 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.386 hours
 Half-Life from Model Lake : 129 hours (5.374 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.90 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 59.96 percent
 Total to Air: 39.76 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.62 21.4 1000 
 Water 5.99 360 1000 
 Soil 16.3 720 1000 
 Sediment 76.1 3.24e+003 0 
 Persistence Time: 837 hr




 

Click to predict properties on the Chemicalize site