(2Z)-2-Hexene-4,5,6-triyl C6H9 structure

C6H9 structure
Molecular Formula C6H9
Average mass 81.136 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 79.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): -94.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 173 (Mean VP of Antoine & Grain methods)
 MP (exp database): -98 deg C
 BP (exp database): 65 deg C
 VP (exp database): 1.73E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 88.53
 log Kow used: 3.07 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 50 mg/L (20 deg C)
 Exper. Ref: BAEHR,AL (1987)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 75.183 mg/L
 Wat Sol (Exper. database match) = 50.00
 Exper. Ref: BAEHR,AL (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.23E-001 atm-m3/mole
 Group Method: 3.70E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.164E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.07 (KowWin est)
 Log Kaw used: 1.238 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.832
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8159
 Biowin2 (Non-Linear Model) : 0.9748
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3115 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9954 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5738
 Biowin6 (MITI Non-Linear Model): 0.7409
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2641
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4155
 BioHC Half-Life (days) : 2.6033

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.31E+004 Pa (173 mm Hg)
 Log Koa (Koawin est ): 1.832
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.3E-010 
 Octanol/air (Koa) model: 1.67E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.7E-009 
 Mackay model : 1.04E-008 
 Octanol/air (Koa) model: 1.33E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 59.0009 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 66.6009 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.175 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.927 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 7.55E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 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 = 1.666 (BCF = 46.37)
 log Kow used: 3.07 (estimated)

 Volatilization from Water:
 Henry LC: 0.423 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9374 hours (56.24 min)
 Half-Life from Model Lake : 87.15 hours (3.631 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.40 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 2.91 percent
 Total to Air: 96.46 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.92 1.42 1000 
 Water 90.4 208 1000 
 Soil 5.41 416 1000 
 Sediment 1.28 1.87e+003 0 
 Persistence Time: 54 hr




 

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