(3E)-2,4,6-Trimethyl-3-heptene C10H20 structure

C10H20 structure
Molecular Formula C10H20
Average mass 140.266 Da
Density 0.7±0.1 g/cm3
Boiling Point 158.0±7.0 °C at 760 mmHg
Flash Point 29.4±14.8 °C
Molar Refractivity 48.2±0.3 cm3
Polarizability 19.1±0.5 10-24cm3
Surface Tension 22.3±3.0 dyne/cm
Molar Volume 187.8±3.0 cm3

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

Density: 0.7±0.1 g/cm3
Boiling Point: 158.0±7.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.8±0.8 kJ/mol
Flash Point: 29.4±14.8 °C
Index of Refraction: 1.427
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1506.47
ACD/KOC (pH 5.5): 6552.14
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1506.47
ACD/KOC (pH 7.4): 6552.14
Polar Surface Area: 0 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 22.3±3.0 dyne/cm
Molar Volume: 187.8±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) = 4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 138.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): -76.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.37 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.447
 log Kow used: 4.95 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.1127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.55E+000 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.068E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.95 (KowWin est)
 Log Kaw used: 1.802 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.148
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6808
 Biowin2 (Non-Linear Model) : 0.7344
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8892 (weeks )
 Biowin4 (Primary Survey Model) : 3.6454 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2512
 Biowin6 (MITI Non-Linear Model): 0.2372
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0590
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6471
 BioHC Half-Life (days) : 4.4370

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.03E+003 Pa (7.73 mm Hg)
 Log Koa (Koawin est ): 3.148
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.91E-009 
 Octanol/air (Koa) model: 3.45E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.05E-007 
 Mackay model : 2.33E-007 
 Octanol/air (Koa) model: 2.76E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 93.1801 E-12 cm3/molecule-sec
 Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.377 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.69E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1064
 Log Koc: 3.027 

 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 = 3.109 (BCF = 1285)
 log Kow used: 4.95 (estimated)

 Volatilization from Water:
 Henry LC: 1.55 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.209 hours
 Half-Life from Model Lake : 112.5 hours (4.687 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.88 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 46.84 percent
 Total to Air: 52.90 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.348 0.519 1000 
 Water 36.8 360 1000 
 Soil 25.2 720 1000 
 Sediment 37.7 3.24e+003 0 
 Persistence Time: 164 hr




 

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