S-Cyclopentyl ethanethioate
CC(=O)SC1CCCC1
InChI=1S/C7H12OS/c1-6(8)9-7-4-2-3-5-7/h7H,2-5H2,1H3
LSEYTICQPCCBPJ-UHFFFAOYSA-N
CSID:3769902, http://www.chemspider.com/Chemical-Structure.3769902.html (accessed 10:05, Dec 11, 2023)
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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.09 (Adapted Stein & Brown method) Melting Pt (deg C): -0.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.228 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1568 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6670.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.55E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.760E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -2.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6789 Biowin2 (Non-Linear Model) : 0.7232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8804 (weeks ) Biowin4 (Primary Survey Model) : 3.6396 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3748 Biowin6 (MITI Non-Linear Model): 0.3096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3159 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): 28 Pa (0.21 mm Hg) Log Koa (Koawin est ): 4.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-007 Octanol/air (Koa) model: 7.01E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.87E-006 Mackay model : 8.57E-006 Octanol/air (Koa) model: 5.61E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4209 E-12 cm3/molecule-sec Half-Life = 0.861 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.334 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.22E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.51 Log Koc: 1.703 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 = 0.842 (BCF = 6.944) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 8.55E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.449 hours Half-Life from Model Lake : 203.8 hours (8.491 days) Removal In Wastewater Treatment: Total removal: 6.41 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 percent Total to Air: 4.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.12 20.7 1000 Water 30.9 360 1000 Soil 65.9 720 1000 Sediment 0.109 3.24e+003 0 Persistence Time: 345 hr
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