4-[2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-1,3-dithiolan-2-yl]benzoic acid
CC1(CCC(c2c1ccc(c2)C3(SCCS3)c4ccc(cc4)C(=O)O)(C)C)C
InChI=1S/C24H28O2S2/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)
NWFLPURWUQNLIV-UHFFFAOYSA-N
CSID:117188, http://www.chemspider.com/Chemical-Structure.117188.html (accessed 22:24, Mar 28, 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) = 9.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.70 (Adapted Stein & Brown method) Melting Pt (deg C): 224.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.44E-011 (Modified Grain method) Subcooled liquid VP: 6.11E-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): 4.026e-005 log Kow used: 9.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00019829 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.987E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.14 (KowWin est) Log Kaw used: -8.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1762 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7389 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7999 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1964 Biowin6 (MITI Non-Linear Model): 0.0155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3017 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): 8.15E-007 Pa (6.11E-009 mm Hg) Log Koa (Koawin est ): 17.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68 Octanol/air (Koa) model: 2.22E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.2256 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.472E+005 Log Koc: 5.651 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 = 0.500 (BCF = 3.162) log Kow used: 9.14 (estimated) Volatilization from Water: Henry LC: 3.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.188E+007 hours (1.329E+006 days) Half-Life from Model Lake : 3.478E+008 hours (1.449E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00274 1.04 1000 Water 0.684 4.32e+003 1000 Soil 44.7 8.64e+003 1000 Sediment 54.6 3.89e+004 0 Persistence Time: 1.21e+004 hr
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