Dibutyl phosphate C8H19O4P structure

C8H19O4P structure
Molecular Formula C8H19O4P
Average mass 210.208 Da
Density 1.1±0.1 g/cm3
Boiling Point 275.3±23.0 °C at 760 mmHg
Flash Point 120.3±22.6 °C
Molar Refractivity 51.0±0.3 cm3
Polarizability 20.2±0.5 10-24cm3
Surface Tension 36.3±3.0 dyne/cm
Molar Volume 195.0±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 275.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.5±6.0 kJ/mol
Flash Point: 120.3±22.6 °C
Index of Refraction: 1.436
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 195.0±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) = 2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 319.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): 59.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.82E-005 (Modified Grain method)
 Subcooled liquid VP: 3.79E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 430.1
 log Kow used: 2.29 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.72e+004 mg/L (25 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3830.2 mg/L
 Wat Sol (Exper. database match) = 17200.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.26E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.170E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.29 (KowWin est)
 Log Kaw used: -6.759 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.049
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8643
 Biowin2 (Non-Linear Model) : 0.9761
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3313 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0826 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3841
 Biowin6 (MITI Non-Linear Model): 0.2835
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1974
 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): 0.00505 Pa (3.79E-005 mm Hg)
 Log Koa (Koawin est ): 9.049
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000594 
 Octanol/air (Koa) model: 0.000275 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.021 
 Mackay model : 0.0453 
 Octanol/air (Koa) model: 0.0215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.6999 E-12 cm3/molecule-sec
 Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.436 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0332 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 151.5
 Log Koc: 2.180 

 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 = 0.282 (BCF = 1.916)
 log Kow used: 2.29 (estimated)

 Volatilization from Water:
 Henry LC: 4.26E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.993E+005 hours (8303 days)
 Half-Life from Model Lake : 2.174E+006 hours (9.058E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.62 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.52 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.113 4.87 1000 
 Water 22.1 208 1000 
 Soil 77.6 416 1000 
 Sediment 0.0984 1.87e+003 0 
 Persistence Time: 413 hr




 

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