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- 1 of 1 defined stereocentres
(3S)-1-Methoxy-3-heptanethiol
CCCC[C@@H](CCOC)S
InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1
HRYCNFLXCKVTER-QMMMGPOBSA-N
CSID:21105935, http://www.chemspider.com/Chemical-Structure.21105935.html (accessed 14:53, Apr 26, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.78 (Adapted Stein & Brown method) Melting Pt (deg C): -22.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.299 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 230.2 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 309.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.774E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -2.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4314 Biowin2 (Non-Linear Model) : 0.2929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1302 (weeks ) Biowin4 (Primary Survey Model) : 3.8729 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4280 Biowin6 (MITI Non-Linear Model): 0.4551 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0661 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): 36.5 Pa (0.274 mm Hg) Log Koa (Koawin est ): 5.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.21E-008 Octanol/air (Koa) model: 2.73E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.97E-006 Mackay model : 6.57E-006 Octanol/air (Koa) model: 2.18E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.3937 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.798 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.77E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.37 Log Koc: 1.916 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 = 1.521 (BCF = 33.15) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 0.000167 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.766 hours Half-Life from Model Lake : 169.7 hours (7.072 days) Removal In Wastewater Treatment: Total removal: 11.92 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.46 percent Total to Air: 7.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.559 3.6 1000 Water 22 360 1000 Soil 77.2 720 1000 Sediment 0.295 3.24e+003 0 Persistence Time: 397 hr
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