Trimethyl 3,3',3''-(hydroxymethanetriyl)tris(6-hydroxybenzoate)
COC(=O)c1cc(ccc1O)C(c2ccc(c(c2)C(=O)OC)O)(c3ccc(c(c3)C(=O)OC)O)O
InChI=1S/C25H22O10/c1-33-22(29)16-10-13(4-7-19(16)26)25(32,14-5-8-20(27)17(11-14)23(30)34-2)15-6-9-21(28)18(12-15)24(31)35-3/h4-12,26-28,32H,1-3H3
PYBWMVOTCMEAJR-UHFFFAOYSA-N
CSID:319932, http://www.chemspider.com/Chemical-Structure.319932.html (accessed 04:36, Dec 9, 2023)
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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.96 (Adapted Stein & Brown method) Melting Pt (deg C): 270.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-017 (Modified Grain method) Subcooled liquid VP: 2.38E-014 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): 0.05654 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.092646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Benzyl Alcohols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.52E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.277E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -16.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2039 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5107 (weeks-months) Biowin4 (Primary Survey Model) : 3.8042 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6436 Biowin6 (MITI Non-Linear Model): 0.2574 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1620 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): 3.17E-012 Pa (2.38E-014 mm Hg) Log Koa (Koawin est ): 22.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E+005 Octanol/air (Koa) model: 1.14E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.7483 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.229 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.993E+005 Log Koc: 5.300 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.549E-002 L/mol-sec Kb Half-Life at pH 8: 93.834 days Kb Half-Life at pH 7: 2.569 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.083 (BCF = 1.211e+004) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 8.52E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.509E+015 hours (6.289E+013 days) Half-Life from Model Lake : 1.647E+016 hours (6.861E+014 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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 0.000228 6.46 1000 Water 2.7 900 1000 Soil 45.8 1.8e+003 1000 Sediment 51.6 8.1e+003 0 Persistence Time: 3.59e+003 hr
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