UNII:WT1X081P0L C8H18O2 structure

C8H18O2 structure
Molecular Formula C8H18O2
Average mass 146.227 Da
Density 0.9±0.1 g/cm3
Boiling Point 232.0±0.0 °C at 760 mmHg
Flash Point 92.7±13.0 °C
Molar Refractivity 42.1±0.3 cm3
Polarizability 16.7±0.5 10-24cm3
Surface Tension 32.6±3.0 dyne/cm
Molar Volume 156.4±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 232.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.5±6.0 kJ/mol
Flash Point: 92.7±13.0 °C
Index of Refraction: 1.450
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.16
ACD/KOC (pH 5.5): 127.93
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.16
ACD/KOC (pH 7.4): 127.93
Polar Surface Area: 40 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 156.4±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) = 1.49
 Log Kow (Exper. database match) = 1.24
 Exper. Ref: Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 224.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 9.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00352 (Modified Grain method)
 MP (exp database): 51.5 deg C
 BP (exp database): 232 deg C
 VP (exp database): 4.50E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00823 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): 6879
 log Kow used: 1.24 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.9e+004 mg/L (25 deg C)
 Exper. Ref: FLICK,EW (1991)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.4462e+005 mg/L
 Wat Sol (Exper. database match) = 19000.00
 Exper. Ref: FLICK,EW (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.16E-007 atm-m3/mole
 Group Method: 1.07E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.846E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.24 (exp database)
 Log Kaw used: -4.534 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.774
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8115
 Biowin2 (Non-Linear Model) : 0.8092
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9838 (weeks )
 Biowin4 (Primary Survey Model) : 3.7422 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6167
 Biowin6 (MITI Non-Linear Model): 0.7348
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1434
 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): 1.1 Pa (0.00823 mm Hg)
 Log Koa (Koawin est ): 5.774
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.73E-006 
 Octanol/air (Koa) model: 1.46E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.87E-005 
 Mackay model : 0.000219 
 Octanol/air (Koa) model: 1.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.6288 E-12 cm3/molecule-sec
 Half-Life = 0.607 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.281 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.255 (BCF = 1.798)
 log Kow used: 1.24 (expkow database)

 Volatilization from Water:
 Henry LC: 7.16E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 990.1 hours (41.25 days)
 Half-Life from Model Lake : 1.09E+004 hours (454.3 days)

 Removal In Wastewater Treatment:
 Total removal: 1.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.51 14.6 1000 
 Water 40.6 360 1000 
 Soil 57.8 720 1000 
 Sediment 0.0866 3.24e+003 0 
 Persistence Time: 382 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out