(2E,4E,6E)-5-Ethyl-3-methyl-2,4,6-nonatriene C12H20 structure

C12H20 structure
Molecular Formula C12H20
Average mass 164.287 Da
Density 0.8±0.1 g/cm3
Boiling Point 226.0±7.0 °C at 760 mmHg
Flash Point 78.6±13.0 °C
Molar Refractivity 57.5±0.3 cm3
Polarizability 22.8±0.5 10-24cm3
Surface Tension 25.1±3.0 dyne/cm
Molar Volume 207.1±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 226.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.4±0.8 kJ/mol
Flash Point: 78.6±13.0 °C
Index of Refraction: 1.467
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: 5.62
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2072.83
ACD/KOC (pH 5.5): 8233.66
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2072.83
ACD/KOC (pH 7.4): 8233.66
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 207.1±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) = 5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 213.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): -40.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.276 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.2565
 log Kow used: 5.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8.2814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.05E+000 atm-m3/mole
 Group Method: 6.43E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.326E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.70 (KowWin est)
 Log Kaw used: 1.633 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.067
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7778
 Biowin2 (Non-Linear Model) : 0.9255
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1344 (weeks )
 Biowin4 (Primary Survey Model) : 3.8798 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3486
 Biowin6 (MITI Non-Linear Model): 0.2375
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0420
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.2085
 BioHC Half-Life (days) : 1.6162

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 34.1 Pa (0.256 mm Hg)
 Log Koa (Koawin est ): 4.067
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.79E-008 
 Octanol/air (Koa) model: 2.86E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.17E-006 
 Mackay model : 7.03E-006 
 Octanol/air (Koa) model: 2.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 237.8396 E-12 cm3/molecule-sec
 Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.540 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 41.616249 E-17 cm3/molecule-sec
 Half-Life = 0.028 Days (at 7E11 mol/cm3)
 Half-Life = 39.654 Min
 Fraction sorbed to airborne particulates (phi): 5.1E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4737
 Log Koc: 3.676 

 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 = 3.691 (BCF = 4904)
 log Kow used: 5.70 (estimated)

 Volatilization from Water:
 Henry LC: 0.0643 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.32 hours
 Half-Life from Model Lake : 121.9 hours (5.078 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.95 percent
 Total biodegradation: 0.35 percent
 Total sludge adsorption: 67.29 percent
 Total to Air: 29.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0417 0.41 1000 
 Water 8.83 360 1000 
 Soil 50.9 720 1000 
 Sediment 40.2 3.24e+003 0 
 Persistence Time: 645 hr




 

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