S,S,S-Tributyl phosphorotrithioate
CCCCSP(=O)(SCCCC)SCCCC
InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3
ZOKXUAHZSKEQSS-UHFFFAOYSA-N
CSID:4944, http://www.chemspider.com/Chemical-Structure.4944.html (accessed 13:23, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
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) = 5.75 Log Kow (Exper. database match) = 5.70 Exper. Ref: Environ Res Lab (1981) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.67 (Adapted Stein & Brown method) Melting Pt (deg C): 85.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-005 (Modified Grain method) MP (exp database): <-25 deg C BP (exp database): 150 @ 0.3 mm Hg deg C VP (exp database): 1.38E-05 mm Hg at 0 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1369 log Kow used: 5.70 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.3 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9781 mg/L Wat Sol (Exper. database match) = 2.30 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-007 atm-m3/mole Group Method: Incomplete Exper Database: 2.94E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.990E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (exp database) Log Kaw used: -4.920 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2370 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5529 (days-weeks ) Biowin4 (Primary Survey Model) : 4.6665 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3772 Biowin6 (MITI Non-Linear Model): 0.1825 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4051 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): 0.00176 Pa (1.32E-005 mm Hg) Log Koa (Koawin est ): 10.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0017 Octanol/air (Koa) model: 0.0102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.058 Mackay model : 0.12 Octanol/air (Koa) model: 0.45 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.8399 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1888 Log Koc: 3.276 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 = 2.689 (BCF = 488.7) log Kow used: 5.70 (expkow database) Volatilization from Water: Henry LC: 2.94E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3533 hours (147.2 days) Half-Life from Model Lake : 3.87E+004 hours (1612 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 0.322 3.26 1000 Water 13.9 208 1000 Soil 46.6 416 1000 Sediment 39.2 1.87e+003 0 Persistence Time: 445 hr
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