dinonyl ether C18H38O structure

C18H38O structure
Molecular Formula C18H38O
Average mass 270.494 Da
Density 0.8±0.1 g/cm3
Boiling Point 322.5±10.0 °C at 760 mmHg
Flash Point 129.3±7.7 °C
Molar Refractivity 87.2±0.3 cm3
Polarizability 34.6±0.5 10-24cm3
Surface Tension 28.6±3.0 dyne/cm
Molar Volume 332.0±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 322.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 129.3±7.7 °C
Index of Refraction: 1.438
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.42
ACD/LogD (pH 5.5): 8.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1221092.63
ACD/LogD (pH 7.4): 8.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1221092.63
Polar Surface Area: 9 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 332.0±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) = 7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 321.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 49.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000705 (Modified Grain method)
 VP (exp database): 5.26E-05 mm Hg at 25 deg C
 Subcooled liquid VP: 9.25E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.0031
 log Kow used: 7.92 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0052618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.02E-002 atm-m3/mole
 Group Method: 1.14E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.094E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.92 (KowWin est)
 Log Kaw used: 0.516 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.404
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4883
 Biowin2 (Non-Linear Model) : 0.3602
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1894 (weeks )
 Biowin4 (Primary Survey Model) : 3.9859 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7003
 Biowin6 (MITI Non-Linear Model): 0.8206
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2001
 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): 0.0123 Pa (9.25E-005 mm Hg)
 Log Koa (Koawin est ): 7.404
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000243 
 Octanol/air (Koa) model: 6.22E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00871 
 Mackay model : 0.0191 
 Octanol/air (Koa) model: 0.000498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.8200 E-12 cm3/molecule-sec
 Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.306 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.317E+004
 Log Koc: 4.365 

 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 = 2.043 (BCF = 110.5)
 log Kow used: 7.92 (estimated)

 Volatilization from Water:
 Henry LC: 0.114 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.687 hours
 Half-Life from Model Lake : 156.3 hours (6.513 days)

 Removal In Wastewater Treatment:
 Total removal: 94.16 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 92.41 percent
 Total to Air: 0.99 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.238 6.61 1000 
 Water 3.79 360 1000 
 Soil 28.2 720 1000 
 Sediment 67.8 3.24e+003 0 
 Persistence Time: 1.23e+003 hr




 

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