Isocyclemone E C16H26O structure

C16H26O structure
Molecular Formula C16H26O
Average mass 234.377 Da
Density 1.0±0.1 g/cm3
Boiling Point 312.2±31.0 °C at 760 mmHg
Flash Point 127.7±19.8 °C
Molar Refractivity 71.6±0.4 cm3
Polarizability 28.4±0.5 10-24cm3
Surface Tension 32.4±5.0 dyne/cm
Molar Volume 246.3±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 312.2±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 127.7±19.8 °C
Index of Refraction: 1.493
Molar Refractivity: 71.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2260.96
ACD/KOC (pH 5.5): 8761.91
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2260.96
ACD/KOC (pH 7.4): 8761.91
Polar Surface Area: 17 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 32.4±5.0 dyne/cm
Molar Volume: 246.3±5.0 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) = 5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 296.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 85.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0011 (Modified Grain method)
 Subcooled liquid VP: 0.00421 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): 1.077
 log Kow used: 5.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.70E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.150E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.18 (KowWin est)
 Log Kaw used: -1.716 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.896
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2749
 Biowin2 (Non-Linear Model) : 0.0145
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2345 (months )
 Biowin4 (Primary Survey Model) : 3.1805 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3810
 Biowin6 (MITI Non-Linear Model): 0.1886
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1827
 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): 0.561 Pa (0.00421 mm Hg)
 Log Koa (Koawin est ): 6.896
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.34E-006 
 Octanol/air (Koa) model: 1.93E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000193 
 Mackay model : 0.000427 
 Octanol/air (Koa) model: 0.000155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 129.2068 E-12 cm3/molecule-sec
 Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.993 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
 Half-Life = 0.024 Days (at 7E11 mol/cm3)
 Half-Life = 34.337 Min
 Fraction sorbed to airborne particulates (phi): 0.00031 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3221
 Log Koc: 3.508 

 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 = 3.292 (BCF = 1958)
 log Kow used: 5.18 (estimated)

 Volatilization from Water:
 Henry LC: 0.00047 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.469 hours
 Half-Life from Model Lake : 166.2 hours (6.926 days)

 Removal In Wastewater Treatment:
 Total removal: 83.48 percent
 Total biodegradation: 0.68 percent
 Total sludge adsorption: 80.41 percent
 Total to Air: 2.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.016 0.444 1000 
 Water 5.23 1.44e+003 1000 
 Soil 71.3 2.88e+003 1000 
 Sediment 23.5 1.3e+004 0 
 Persistence Time: 1.93e+003 hr




 

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