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2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethyl 4-methylbenzenesulfonate
Cc1ccc(cc1)S(=O)(=O)OCCC2=CCC3CC2C3(C)C
InChI=1S/C18H24O3S/c1-13-4-8-16(9-5-13)22(19,20)21-11-10-14-6-7-15-12-17(14)18(15,2)3/h4-6,8-9,15,17H,7,10-12H2,1-3H3
KIEYEULFYXIKJX-UHFFFAOYSA-N
CSID:272455, http://www.chemspider.com/Chemical-Structure.272455.html (accessed 06:45, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.05 (Adapted Stein & Brown method) Melting Pt (deg C): 162.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-007 (Modified Grain method) Subcooled liquid VP: 3.38E-006 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): 0.2307 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.376E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -3.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4657 Biowin2 (Non-Linear Model) : 0.0637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2040 (months ) Biowin4 (Primary Survey Model) : 3.1634 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0709 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5935 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): 0.000451 Pa (3.38E-006 mm Hg) Log Koa (Koawin est ): 9.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00666 Octanol/air (Koa) model: 0.000483 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.194 Mackay model : 0.347 Octanol/air (Koa) model: 0.0372 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.7889 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.369 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): 0.271 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.594E+005 Log Koc: 5.203 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 = 3.453 (BCF = 2836) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 3.05E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 345.5 hours (14.39 days) Half-Life from Model Lake : 3919 hours (163.3 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.98 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00923 0.518 1000 Water 6.13 1.44e+003 1000 Soil 51.5 2.88e+003 1000 Sediment 42.4 1.3e+004 0 Persistence Time: 2.7e+003 hr
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