Try beta.chemspider
2,6-Dimethyl-4-(2-methyl-2-propanyl)benzyl 3,4,5-triethoxybenzoate
CCOc1cc(cc(c1OCC)OCC)C(=O)OCc2c(cc(cc2C)C(C)(C)C)C
InChI=1S/C26H36O5/c1-9-28-22-14-19(15-23(29-10-2)24(22)30-11-3)25(27)31-16-21-17(4)12-20(13-18(21)5)26(6,7)8/h12-15H,9-11,16H2,1-8H3
NXRROOFDRBZBIE-UHFFFAOYSA-N
CSID:1835079, http://www.chemspider.com/Chemical-Structure.1835079.html (accessed 22:51, Apr 25, 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) = 7.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.82 (Adapted Stein & Brown method) Melting Pt (deg C): 204.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.77E-010 (Modified Grain method) Subcooled liquid VP: 7.03E-008 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): 0.0007624 log Kow used: 7.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-009 atm-m3/mole Group Method: 7.73E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.487E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.52 (KowWin est) Log Kaw used: -6.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0388 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8561 (months ) Biowin4 (Primary Survey Model) : 3.3992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6450 Biowin6 (MITI Non-Linear Model): 0.3412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3243 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): 9.37E-006 Pa (7.03E-008 mm Hg) Log Koa (Koawin est ): 14.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.32 Octanol/air (Koa) model: 46.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.8204 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.248 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.307E+005 Log Koc: 5.800 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.042E-001 L/mol-sec Kb Half-Life at pH 8: 76.981 days Kb Half-Life at pH 7: 2.108 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.092 (BCF = 1.235e+004) log Kow used: 7.52 (estimated) Volatilization from Water: Henry LC: 7.73E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1570 hours (65.42 days) Half-Life from Model Lake : 1.73E+004 hours (720.9 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0221 2.5 1000 Water 1.42 1.44e+003 1000 Soil 31.3 2.88e+003 1000 Sediment 67.2 1.3e+004 0 Persistence Time: 4.78e+003 hr
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