3,6-Dimethyl-3-octanol C10H22O structure

C10H22O structure
Molecular Formula C10H22O
Average mass 158.281 Da
Density 0.8±0.1 g/cm3
Boiling Point 202.2±0.0 °C at 760 mmHg
Flash Point 82.5±8.2 °C
Molar Refractivity 49.8±0.3 cm3
Polarizability 19.8±0.5 10-24cm3
Surface Tension 27.7±3.0 dyne/cm
Molar Volume 191.5±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 202.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 51.0±6.0 kJ/mol
Flash Point: 82.5±8.2 °C
Index of Refraction: 1.434
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 187.06
ACD/KOC (pH 5.5): 1471.97
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 187.06
ACD/KOC (pH 7.4): 1471.97
Polar Surface Area: 20 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 191.5±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) = 3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 192.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): -11.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0646 (Mean VP of Antoine & Grain methods)
 MP (exp database): -67.5 deg C
 BP (exp database): 202.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 188.9
 log Kow used: 3.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 324.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.47E-005 atm-m3/mole
 Group Method: 9.96E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.123E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.60 (KowWin est)
 Log Kaw used: -2.650 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.250
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4883
 Biowin2 (Non-Linear Model) : 0.2764
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6373 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4659 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4575
 Biowin6 (MITI Non-Linear Model): 0.5128
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1217
 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): 7.75 Pa (0.0581 mm Hg)
 Log Koa (Koawin est ): 6.250
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.87E-007 
 Octanol/air (Koa) model: 4.37E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.4E-005 
 Mackay model : 3.1E-005 
 Octanol/air (Koa) model: 3.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.5703 E-12 cm3/molecule-sec
 Half-Life = 0.734 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.809 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.25E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 59
 Log Koc: 1.771 

 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 = 2.074 (BCF = 118.7)
 log Kow used: 3.60 (estimated)

 Volatilization from Water:
 Henry LC: 5.47E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 14.75 hours
 Half-Life from Model Lake : 266.4 hours (11.1 days)

 Removal In Wastewater Treatment:
 Total removal: 17.73 percent
 Total biodegradation: 0.20 percent
 Total sludge adsorption: 15.11 percent
 Total to Air: 2.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.81 17.6 1000 
 Water 15.1 900 1000 
 Soil 82.7 1.8e+003 1000 
 Sediment 1.39 8.1e+003 0 
 Persistence Time: 1.01e+003 hr




 

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