Dianin’s compound C18H20O2 structure

C18H20O2 structure
Molecular Formula C18H20O2
Average mass 268.350 Da
Density 1.1±0.1 g/cm3
Boiling Point 390.7±41.0 °C at 760 mmHg
Flash Point 166.7±21.9 °C
Molar Refractivity 80.3±0.3 cm3
Polarizability 31.8±0.5 10-24cm3
Surface Tension 43.4±3.0 dyne/cm
Molar Volume 246.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 390.7±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 166.7±21.9 °C
Index of Refraction: 1.564
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4196.85
ACD/KOC (pH 5.5): 13642.02
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4186.83
ACD/KOC (pH 7.4): 13609.45
Polar Surface Area: 29 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 246.8±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) = 4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 377.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 141.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.6E-007 (Modified Grain method)
 Subcooled liquid VP: 6.92E-006 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): 4.1
 log Kow used: 4.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.7283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.05E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.962E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.96 (KowWin est)
 Log Kaw used: -6.781 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.741
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4996
 Biowin2 (Non-Linear Model) : 0.2513
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1802 (months )
 Biowin4 (Primary Survey Model) : 3.2705 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3952
 Biowin6 (MITI Non-Linear Model): 0.2048
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6958
 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): 0.000923 Pa (6.92E-006 mm Hg)
 Log Koa (Koawin est ): 11.741
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00325 
 Octanol/air (Koa) model: 0.135 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.105 
 Mackay model : 0.206 
 Octanol/air (Koa) model: 0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 71.0594 E-12 cm3/molecule-sec
 Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.806 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.592E+004
 Log Koc: 4.982 

 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 = 3.121 (BCF = 1322)
 log Kow used: 4.96 (estimated)

 Volatilization from Water:
 Henry LC: 4.05E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.368E+005 hours (9868 days)
 Half-Life from Model Lake : 2.584E+006 hours (1.077E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 76.39 percent
 Total biodegradation: 0.67 percent
 Total sludge adsorption: 75.73 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 0.0146 3.61 1000 
 Water 6.87 1.44e+003 1000 
 Soil 73.9 2.88e+003 1000 
 Sediment 19.2 1.3e+004 0 
 Persistence Time: 3.1e+003 hr




 

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