7,11,15-Trimethyl-3-methylene-1,2-hexadecanediol C20H40O2 structure

C20H40O2 structure
Molecular Formula C20H40O2
Average mass 312.530 Da
Density 0.9±0.1 g/cm3
Boiling Point 425.5±25.0 °C at 760 mmHg
Flash Point 179.3±17.8 °C
Molar Refractivity 97.2±0.3 cm3
Polarizability 38.5±0.5 10-24cm3
Surface Tension 32.5±3.0 dyne/cm
Molar Volume 350.1±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 425.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±6.0 kJ/mol
Flash Point: 179.3±17.8 °C
Index of Refraction: 1.467
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27294.32
ACD/KOC (pH 5.5): 52110.55
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27294.32
ACD/KOC (pH 7.4): 52110.55
Polar Surface Area: 40 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 350.1±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) = 7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 385.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): 99.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.02E-008 (Modified Grain method)
 Subcooled liquid VP: 2.14E-007 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): 0.006463
 log Kow used: 7.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.21566 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 : 1.89E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.558E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.27 (KowWin est)
 Log Kaw used: -3.112 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.382
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9162
 Biowin2 (Non-Linear Model) : 0.6913
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8284 (weeks )
 Biowin4 (Primary Survey Model) : 3.6557 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4101
 Biowin6 (MITI Non-Linear Model): 0.3874
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2328
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.85E-005 Pa (2.14E-007 mm Hg)
 Log Koa (Koawin est ): 10.382
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.105 
 Octanol/air (Koa) model: 0.00592 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.792 
 Mackay model : 0.894 
 Octanol/air (Koa) model: 0.321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 85.4312 E-12 cm3/molecule-sec
 Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.502 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1243
 Log Koc: 3.095 

 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 = 2.946 (BCF = 882.2)
 log Kow used: 7.27 (estimated)

 Volatilization from Water:
 Henry LC: 1.89E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 56.57 hours (2.357 days)
 Half-Life from Model Lake : 765.4 hours (31.89 days)

 Removal In Wastewater Treatment:
 Total removal: 93.93 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.15 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0909 2.66 1000 
 Water 3.92 360 1000 
 Soil 29.9 720 1000 
 Sediment 66.1 3.24e+003 0 
 Persistence Time: 1.25e+003 hr




 

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