1,1-Diethoxy-3-(methylsulfanyl)propane
CCOC(CCSC)OCC
InChI=1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3
FKAZTVDSOBDTFU-UHFFFAOYSA-N
CSID:77130, http://www.chemspider.com/Chemical-Structure.77130.html (accessed 14:08, Jun 5, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 212.36 (Adapted Stein & Brown method) Melting Pt (deg C): -9.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.194 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1686 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3666.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-006 atm-m3/mole Group Method: 6.58E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.699E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -4.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0321 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7878 (weeks ) Biowin4 (Primary Survey Model) : 3.5710 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3329 Biowin6 (MITI Non-Linear Model): 0.2388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0210 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): 23.9 Pa (0.179 mm Hg) Log Koa (Koawin est ): 5.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E-007 Octanol/air (Koa) model: 2.15E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.54E-006 Mackay model : 1.01E-005 Octanol/air (Koa) model: 1.72E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.2149 E-12 cm3/molecule-sec Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.751 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 7.3E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.673 (BCF = 4.705) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 1.68E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 466.7 hours (19.45 days) Half-Life from Model Lake : 5203 hours (216.8 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.838 7.5 1000 Water 34.5 360 1000 Soil 64.5 720 1000 Sediment 0.0988 3.24e+003 0 Persistence Time: 402 hr
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