(2E,4Z)-2,4-Hexadien-1-ol C6H10O structure

C6H10O structure
Molecular Formula C6H10O
Average mass 98.143 Da
Density 0.9±0.1 g/cm3
Boiling Point 179.4±0.0 °C at 760 mmHg
Flash Point 72.2±0.0 °C
Molar Refractivity 31.5±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 29.6±3.0 dyne/cm
Molar Volume 112.3±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 179.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.4±6.0 kJ/mol
Flash Point: 72.2±0.0 °C
Index of Refraction: 1.473
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.89
ACD/KOC (pH 5.5): 123.84
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.89
ACD/KOC (pH 7.4): 123.84
Polar Surface Area: 20 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 112.3±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) = 1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 172.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): -39.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.302 (Modified Grain method)
 MP (exp database): 30.5 deg C
 Subcooled liquid VP: 0.338 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.475e+004
 log Kow used: 1.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 33545 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.11E-005 atm-m3/mole
 Group Method: 2.13E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.576E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.39 (KowWin est)
 Log Kaw used: -3.343 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.733
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9680
 Biowin2 (Non-Linear Model) : 0.9898
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4406 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1047 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6559
 Biowin6 (MITI Non-Linear Model): 0.7789
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3034
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 45.1 Pa (0.338 mm Hg)
 Log Koa (Koawin est ): 4.733
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.66E-008 
 Octanol/air (Koa) model: 1.33E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.4E-006 
 Mackay model : 5.33E-006 
 Octanol/air (Koa) model: 1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 145.5450 E-12 cm3/molecule-sec
 Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.882 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
 Half-Life = 0.036 Days (at 7E11 mol/cm3)
 Half-Life = 51.570 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 3.86E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.311
 Log Koc: 0.920 

 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 = 0.373 (BCF = 2.359)
 log Kow used: 1.39 (estimated)

 Volatilization from Water:
 Henry LC: 1.11E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 53.27 hours (2.219 days)
 Half-Life from Model Lake : 664.2 hours (27.67 days)

 Removal In Wastewater Treatment:
 Total removal: 2.55 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 percent
 Total to Air: 0.62 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.129 0.578 1000 
 Water 38.3 208 1000 
 Soil 61.5 416 1000 
 Sediment 0.0807 1.87e+003 0 
 Persistence Time: 236 hr




 

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