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6,6-Dimethoxy-8a-methyldecahydro-1-naphthalenyl 4-methylbenzenesulfonate
Cc1ccc(cc1)S(=O)(=O)OC2CCCC3C2(CCC(C3)(OC)OC)C
InChI=1S/C20H30O5S/c1-15-8-10-17(11-9-15)26(21,22)25-18-7-5-6-16-14-20(23-3,24-4)13-12-19(16,18)2/h8-11,16,18H,5-7,12-14H2,1-4H3
KQHPNLUUJXXSNX-UHFFFAOYSA-N
CSID:235290, http://www.chemspider.com/Chemical-Structure.235290.html (accessed 22:38, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.54 (Adapted Stein & Brown method) Melting Pt (deg C): 192.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-009 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 0.3274 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65002 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.116E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -7.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4425 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8374 (months ) Biowin4 (Primary Survey Model) : 2.9010 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0689 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9803 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): 4.51E-005 Pa (3.38E-007 mm Hg) Log Koa (Koawin est ): 11.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0666 Octanol/air (Koa) model: 0.179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.706 Mackay model : 0.842 Octanol/air (Koa) model: 0.935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4093 E-12 cm3/molecule-sec Half-Life = 0.477 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5077 Log Koc: 3.706 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 = 2.978 (BCF = 949.7) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 2.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.669E+005 hours (2.362E+004 days) Half-Life from Model Lake : 6.184E+006 hours (2.577E+005 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.0295 11.5 1000 Water 7.36 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 13.8 1.3e+004 0 Persistence Time: 3.03e+003 hr
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