Tributylphosphine oxide
CCCCP(=O)(CCCC)CCCC
InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
MNZAKDODWSQONA-UHFFFAOYSA-N
CSID:12586, http://www.chemspider.com/Chemical-Structure.12586.html (accessed 21:49, Mar 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
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
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