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Bis(2-methyl-2-propanyl) 2-methyl-3-(phenylsulfonyl)-2-cyclopentene-1,1-dicarboxylate
O=S(=O)(\C1=C(/C)C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC1)c2ccccc2
InChI=1S/C22H30O6S/c1-15-17(29(25,26)16-11-9-8-10-12-16)13-14-22(15,18(23)27-20(2,3)4)19(24)28-21(5,6)7/h8-12H,13-14H2,1-7H3
NWXJTGLNYAKHRS-UHFFFAOYSA-N
CSID:9364479, http://www.chemspider.com/Chemical-Structure.9364479.html (accessed 00:05, Jul 6, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.26 (Adapted Stein & Brown method) Melting Pt (deg C): 178.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-009 (Modified Grain method) Subcooled liquid VP: 2.17E-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): 0.3196 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3459 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.672E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -7.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4710 Biowin2 (Non-Linear Model) : 0.8578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9315 (months ) Biowin4 (Primary Survey Model) : 3.2406 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4288 Biowin6 (MITI Non-Linear Model): 0.0852 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8789 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): 2.89E-005 Pa (2.17E-007 mm Hg) Log Koa (Koawin est ): 12.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.104 Octanol/air (Koa) model: 0.774 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.789 Mackay model : 0.892 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.1961 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.134 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9599 Log Koc: 3.982 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.458E-003 L/mol-sec Kb Half-Life at pH 8: 4.927 years Kb Half-Life at pH 7: 49.268 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.763 (BCF = 579.8) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 2.45E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.912E+006 hours (2.047E+005 days) Half-Life from Model Lake : 5.359E+007 hours (2.233E+006 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.0054 1.41 1000 Water 8.3 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 8.19 1.3e+004 0 Persistence Time: 2.8e+003 hr
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