Tributylphosphine oxide C12H27OP structure – Flashcards

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

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 282.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 18.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00214 (Modified Grain method)
 MP (exp database): 64 deg C
 Subcooled liquid VP: 0.00494 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): 17.51
 log Kow used: 3.87 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5.57e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1164.5 mg/L
 Wat Sol (Exper. database match) = 55700.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.02E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.511E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.87 (KowWin est)
 Log Kaw used: -1.784 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.654
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9689
 Biowin2 (Non-Linear Model) : 0.9957
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.6117 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3400 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5086
 Biowin6 (MITI Non-Linear Model): 0.5366
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1219
 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): 0.659 Pa (0.00494 mm Hg)
 Log Koa (Koawin est ): 5.654
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.55E-006 
 Octanol/air (Koa) model: 1.11E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000164 
 Mackay model : 0.000364 
 Octanol/air (Koa) model: 8.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.6339 E-12 cm3/molecule-sec
 Half-Life = 0.919 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.033 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000264 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 300.9
 Log Koc: 2.478 

 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 = 2.278 (BCF = 189.5)
 log Kow used: 3.87 (estimated)

 Volatilization from Water:
 Henry LC: 0.000402 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.66 hours
 Half-Life from Model Lake : 163.8 hours (6.826 days)

 Removal In Wastewater Treatment:
 Total removal: 34.70 percent
 Total biodegradation: 0.25 percent
 Total sludge adsorption: 22.74 percent
 Total to Air: 11.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.82 22.1 1000 
 Water 21.2 208 1000 
 Soil 73.6 416 1000 
 Sediment 1.32 1.87e+003 0 
 Persistence Time: 268 hr