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2-Cyclohexen-1-yl 2-(phenylsulfanyl)propanoate
CC(C(=O)OC1CCCC=C1)Sc2ccccc2
InChI=1S/C15H18O2S/c1-12(18-14-10-6-3-7-11-14)15(16)17-13-8-4-2-5-9-13/h3-4,6-8,10-13H,2,5,9H2,1H3
KXJFHTDWLUFUDP-UHFFFAOYSA-N
CSID:280482, http://www.chemspider.com/Chemical-Structure.280482.html (accessed 03:41, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.06 (Adapted Stein & Brown method) Melting Pt (deg C): 86.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-005 (Modified Grain method) Subcooled liquid VP: 0.000132 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): 2.349 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.94E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.982E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -4.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9249 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7816 (weeks ) Biowin4 (Primary Survey Model) : 3.7031 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3502 Biowin6 (MITI Non-Linear Model): 0.1908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0359 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): 0.0176 Pa (0.000132 mm Hg) Log Koa (Koawin est ): 9.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00017 Octanol/air (Koa) model: 0.000308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00612 Mackay model : 0.0135 Octanol/air (Koa) model: 0.0241 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.6218 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.573 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9316 Log Koc: 3.969 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.285E-002 L/mol-sec Kb Half-Life at pH 8: 244.164 days Kb Half-Life at pH 7: 6.685 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.847 (BCF = 703.2) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 7.94E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1196 hours (49.84 days) Half-Life from Model Lake : 1.318E+004 hours (549.3 days) Removal In Wastewater Treatment: Total removal: 61.68 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0886 0.957 1000 Water 21.4 360 1000 Soil 68 720 1000 Sediment 10.5 3.24e+003 0 Persistence Time: 511 hr
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