Tri-sec-butyl phosphate C12H27O4P structure

C12H27O4P structure
Molecular Formula C12H27O4P
Average mass 266.314 Da
Density 1.0±0.1 g/cm3
Boiling Point 261.2±8.0 °C at 760 mmHg
Flash Point 125.8±38.8 °C
Molar Refractivity 69.6±0.3 cm3
Polarizability 27.6±0.5 10-24cm3
Surface Tension 29.7±3.0 dyne/cm
Molar Volume 271.0±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 261.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 125.8±38.8 °C
Index of Refraction: 1.427
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 382.85
ACD/KOC (pH 5.5): 2457.76
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.85
ACD/KOC (pH 7.4): 2457.76
Polar Surface Area: 55 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 271.0±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) = 3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 302.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): 16.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00174 (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 16.22
 log Kow used: 3.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 475.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.19E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.759E-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: -3.885 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.485
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9347
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7644 (weeks )
 Biowin4 (Primary Survey Model) : 3.9289 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0732
 Biowin6 (MITI Non-Linear Model): 0.0509
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4661
 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): 0.232 Pa (0.00174 mm Hg)
 Log Koa (Koawin est ): 7.485
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.29E-005 
 Octanol/air (Koa) model: 7.5E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000467 
 Mackay model : 0.00103 
 Octanol/air (Koa) model: 0.0006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 151.2014 E-12 cm3/molecule-sec
 Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.849 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1278
 Log Koc: 3.107 

 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 = 1.290 (BCF = 19.51)
 log Kow used: 3.60 (estimated)

 Volatilization from Water:
 Henry LC: 3.19E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 301.2 hours (12.55 days)
 Half-Life from Model Lake : 3422 hours (142.6 days)

 Removal In Wastewater Treatment:
 Total removal: 15.65 percent
 Total biodegradation: 0.20 percent
 Total sludge adsorption: 15.30 percent
 Total to Air: 0.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.173 1.7 1000 
 Water 24.4 360 1000 
 Soil 74.1 720 1000 
 Sediment 1.33 3.24e+003 0 
 Persistence Time: 464 hr




 

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