(2E,5E,8E)-2,5,8-Decatriene-1,10-diol C10H16O2 structure

C10H16O2 structure
Molecular Formula C10H16O2
Average mass 168.233 Da
Density 1.0±0.1 g/cm3
Boiling Point 300.7±42.0 °C at 760 mmHg
Flash Point 141.9±22.5 °C
Molar Refractivity 51.6±0.3 cm3
Polarizability 20.5±0.5 10-24cm3
Surface Tension 39.6±3.0 dyne/cm
Molar Volume 169.5±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 300.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.7±6.0 kJ/mol
Flash Point: 141.9±22.5 °C
Index of Refraction: 1.521
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.63
ACD/KOC (pH 5.5): 87.51
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 87.51
Polar Surface Area: 40 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 169.5±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) = 2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 313.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 44.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.05E-005 (Modified Grain method)
 Subcooled liquid VP: 3.05E-005 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): 1041
 log Kow used: 2.08 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 21975 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 : 8.58E-007 atm-m3/mole
 Group Method: 8.48E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.359E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.08 (KowWin est)
 Log Kaw used: -4.455 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.535
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9849
 Biowin2 (Non-Linear Model) : 0.9456
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1473 (weeks )
 Biowin4 (Primary Survey Model) : 3.8639 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7687
 Biowin6 (MITI Non-Linear Model): 0.8272
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7644
 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): 0.00407 Pa (3.05E-005 mm Hg)
 Log Koa (Koawin est ): 6.535
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000738 
 Octanol/air (Koa) model: 8.41E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.026 
 Mackay model : 0.0557 
 Octanol/air (Koa) model: 6.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 177.8860 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 200.6860 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 0.722 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 0.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0408 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.905 (BCF = 8.032)
 log Kow used: 2.08 (estimated)

 Volatilization from Water:
 Henry LC: 8.58E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 886.4 hours (36.93 days)
 Half-Life from Model Lake : 9779 hours (407.5 days)

 Removal In Wastewater Treatment:
 Total removal: 2.37 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.23 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0558 0.474 1000 
 Water 31.2 360 1000 
 Soil 68.7 720 1000 
 Sediment 0.12 3.24e+003 0 
 Persistence Time: 418 hr




 

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