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Dimethyl 3,3-bis(4-hydroxy-3,5-dimethylphenyl)pentanedioate
Cc1cc(cc(c1O)C)C(CC(=O)OC)(CC(=O)OC)c2cc(c(c(c2)C)O)C
InChI=1S/C23H28O6/c1-13-7-17(8-14(2)21(13)26)23(11-19(24)28-5,12-20(25)29-6)18-9-15(3)22(27)16(4)10-18/h7-10,26-27H,11-12H2,1-6H3
MPHIPXHPBGPNMN-UHFFFAOYSA-N
CSID:2080360, http://www.chemspider.com/Chemical-Structure.2080360.html (accessed 07:49, May 11, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.93 (Adapted Stein & Brown method) Melting Pt (deg C): 208.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-011 (Modified Grain method) Subcooled liquid VP: 1E-009 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): 0.7363 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.70E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.015E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -14.502 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1716 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1958 (months ) Biowin4 (Primary Survey Model) : 3.3797 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7026 Biowin6 (MITI Non-Linear Model): 0.4600 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9690 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): 1.33E-007 Pa (1E-009 mm Hg) Log Koa (Koawin est ): 19.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.5 Octanol/air (Koa) model: 6.34E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.2812 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.036 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.623E+005 Log Koc: 5.210 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.099E-003 L/mol-sec Kb Half-Life at pH 8: 2.712 years Kb Half-Life at pH 7: 27.118 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.083 (BCF = 1211) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 7.7E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.522E+013 hours (6.34E+011 days) Half-Life from Model Lake : 1.66E+014 hours (6.917E+012 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 3.78e-007 6.07 1000 Water 6.49 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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