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1-(3-{[(4-Methylphenyl)sulfonyl]methyl}-2-furyl)-2-(2,6,6-trimethyl-2-cyclohexen-1-yl)ethanol
O=S(=O)(c1ccc(cc1)C)Cc2c(occ2)C(O)CC3C(=C/CCC3(C)C)\C
InChI=1S/C23H30O4S/c1-16-7-9-19(10-8-16)28(25,26)15-18-11-13-27-22(18)21(24)14-20-17(2)6-5-12-23(20,3)4/h6-11,13,20-21,24H,5,12,14-15H2,1-4H3
HHYYNKIYNQXNST-UHFFFAOYSA-N
CSID:8516534, http://www.chemspider.com/Chemical-Structure.8516534.html (accessed 09:58, Apr 30, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.46 (Adapted Stein & Brown method) Melting Pt (deg C): 218.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-013 (Modified Grain method) Subcooled liquid VP: 7.76E-011 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): 0.04401 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.052E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -8.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5854 Biowin2 (Non-Linear Model) : 0.0609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1826 (months ) Biowin4 (Primary Survey Model) : 3.1744 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1226 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7708 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): 1.03E-008 Pa (7.76E-011 mm Hg) Log Koa (Koawin est ): 14.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 290 Octanol/air (Koa) model: 77.1 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 = 232.3847 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.552 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min 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 : 1.187E+005 Log Koc: 5.075 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 = 3.002 (BCF = 1004) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 3.48E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.376E+007 hours (1.406E+006 days) Half-Life from Model Lake : 3.682E+008 hours (1.534E+007 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.00596 0.405 1000 Water 4.54 1.44e+003 1000 Soil 44.2 2.88e+003 1000 Sediment 51.3 1.3e+004 0 Persistence Time: 3.19e+003 hr
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