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5-Sulfanyl-6-undecanone
O=C(CCCCC)C(S)CCCC
InChI=1S/C11H22OS/c1-3-5-7-8-10(12)11(13)9-6-4-2/h11,13H,3-9H2,1-2H3
QETSTZQFHRSMEQ-UHFFFAOYSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 274.12 (Adapted Stein & Brown method) Melting Pt (deg C): 29.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.007 (Modified Grain method) Subcooled liquid VP: 0.00762 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): 38.49 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.842E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -3.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8749 Biowin2 (Non-Linear Model) : 0.9667 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3262 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0717 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5239 Biowin6 (MITI Non-Linear Model): 0.6137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3343 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.02 Pa (0.00762 mm Hg) Log Koa (Koawin est ): 6.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E-006 Octanol/air (Koa) model: 1.28E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000107 Mackay model : 0.000236 Octanol/air (Koa) model: 0.000103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.7400 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.079 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000171 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 481.3 Log Koc: 2.682 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 = 2.044 (BCF = 110.7) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 1.7E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 50.44 hours (2.102 days) Half-Life from Model Lake : 669.6 hours (27.9 days) Removal In Wastewater Treatment: Total removal: 15.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.21 percent Total to Air: 0.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.702 4.16 1000 Water 26.8 208 1000 Soil 71.6 416 1000 Sediment 0.905 1.87e+003 0 Persistence Time: 278 hr
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