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Tetrakis(3-methylbutyl) diphosphate
CC(C)CCOP(=O)(OCCC(C)C)OP(=O)(OCCC(C)C)OCCC(C)C
InChI=1S/C20H44O7P2/c1-17(2)9-13-23-28(21,24-14-10-18(3)4)27-29(22,25-15-11-19(5)6)26-16-12-20(7)8/h17-20H,9-16H2,1-8H3
KMIOKWLBZXNRFJ-UHFFFAOYSA-N
CSID:10627856, http://www.chemspider.com/Chemical-Structure.10627856.html (accessed 23:44, Apr 23, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.31 (Adapted Stein & Brown method) Melting Pt (deg C): 89.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-008 (Modified Grain method) Subcooled liquid VP: 1.82E-007 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): 0.008981 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5537 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 : 6.71E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.963E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -6.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1571 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4934 (weeks-months) Biowin4 (Primary Survey Model) : 4.1169 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1466 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7980 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): 2.43E-005 Pa (1.82E-007 mm Hg) Log Koa (Koawin est ): 12.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.124 Octanol/air (Koa) model: 1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.817 Mackay model : 0.908 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.7385 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.159 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.087E+006 Log Koc: 6.036 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 = 1.678 (BCF = 47.63) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 6.71E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.868E+005 hours (7785 days) Half-Life from Model Lake : 2.038E+006 hours (8.494E+004 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.031 2.32 1000 Water 3.68 900 1000 Soil 38.5 1.8e+003 1000 Sediment 57.8 8.1e+003 0 Persistence Time: 2.7e+003 hr
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