Triethyl borate C6H15BO3 structure

C6H15BO3 structure
Molecular Formula C6H15BO3
Average mass 145.992 Da
Density 0.9±0.1 g/cm3
Boiling Point 120.0±0.0 °C at 760 mmHg
Flash Point 11.1±0.0 °C
Molar Refractivity 38.5±0.3 cm3
Polarizability 15.3±0.5 10-24cm3
Surface Tension 22.4±3.0 dyne/cm
Molar Volume 168.6±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 120.0±0.0 °C at 760 mmHg
Vapour Pressure: 18.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.3±3.0 kJ/mol
Flash Point: 11.1±0.0 °C
Index of Refraction: 1.374
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.46
ACD/KOC (pH 5.5): 474.43
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.46
ACD/KOC (pH 7.4): 474.43
Polar Surface Area: 28 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 168.6±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) = -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 144.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): -44.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 18.8 (Mean VP of Antoine & Grain methods)
 MP (exp database): -84.8 deg C
 BP (exp database): 120 deg C
 VP (exp database): 1.64E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.824e+005
 log Kow used: -0.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.980E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6780
 Biowin2 (Non-Linear Model) : 0.7182
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8765 (weeks )
 Biowin4 (Primary Survey Model) : 3.6371 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4273
 Biowin6 (MITI Non-Linear Model): 0.4153
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6753
 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): 2.19E+003 Pa (16.4 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.37E-009 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.96E-008 
 Mackay model : 1.1E-007 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.5202 E-12 cm3/molecule-sec
 Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.930 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.97E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1586
 Log Koc: 3.200 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.43 (estimated)

 Volatilization from Water:
 Henry LC: 1.98E-005 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 36.96 hours (1.54 days)
 Half-Life from Model Lake : 504.5 hours (21.02 days)

 Removal In Wastewater Treatment:
 Total removal: 2.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 1.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.29 13.9 1000 
 Water 48.3 360 1000 
 Soil 49.3 720 1000 
 Sediment 0.0887 3.24e+003 0 
 Persistence Time: 306 hr




 

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