2,2,4,4,6-Pentamethylheptane C12H26 structure

C12H26 structure
Molecular Formula C12H26
Average mass 170.335 Da
Density 0.8±0.1 g/cm3
Boiling Point 186.6±7.0 °C at 760 mmHg
Flash Point 63.2±11.7 °C
Molar Refractivity 57.5±0.3 cm3
Polarizability 22.8±0.5 10-24cm3
Surface Tension 23.0±3.0 dyne/cm
Molar Volume 227.1±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 186.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.5±0.8 kJ/mol
Flash Point: 63.2±11.7 °C
Index of Refraction: 1.421
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16082.70
ACD/KOC (pH 5.5): 35686.12
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16082.70
ACD/KOC (pH 7.4): 35686.12
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 227.1±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) = 5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 151.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): -41.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.8 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.1508
 log Kow used: 5.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.093991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.35E+000 atm-m3/mole
 Group Method: 2.34E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.134E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.94 (KowWin est)
 Log Kaw used: 2.582 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.358
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2986
 Biowin2 (Non-Linear Model) : 0.0543
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3985 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2951 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3916
 Biowin6 (MITI Non-Linear Model): 0.3321
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5033
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.5844
 BioHC Half-Life (days) : 38.4070

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 587 Pa (4.4 mm Hg)
 Log Koa (Koawin est ): 3.358
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.11E-009 
 Octanol/air (Koa) model: 5.6E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.85E-007 
 Mackay model : 4.09E-007 
 Octanol/air (Koa) model: 4.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.3833 E-12 cm3/molecule-sec
 Half-Life = 1.676 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.108 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.97E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2228
 Log Koc: 3.348 

 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 = 3.873 (BCF = 7464)
 log Kow used: 5.94 (estimated)

 Volatilization from Water:
 Henry LC: 9.35 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.332 hours
 Half-Life from Model Lake : 124 hours (5.165 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.96 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 58.38 percent
 Total to Air: 41.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.48 40.2 1000 
 Water 6.29 900 1000 
 Soil 6.28 1.8e+003 1000 
 Sediment 84.9 8.1e+003 0 
 Persistence Time: 1.11e+003 hr




 

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