2-Methyl-1-(propylsulfanyl)propane
CCCSCC(C)C
InChI=1S/C7H16S/c1-4-5-8-6-7(2)3/h7H,4-6H2,1-3H3
YZCUJPLKGSDCFP-UHFFFAOYSA-N
CSID:120890, http://www.chemspider.com/Chemical-Structure.120890.html (accessed 14:21, May 28, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 148.55 (Adapted Stein & Brown method) Melting Pt (deg C): -56.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 136.6 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 147.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-003 atm-m3/mole Group Method: 7.05E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.466E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -0.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6846 Biowin2 (Non-Linear Model) : 0.7559 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9069 (weeks ) Biowin4 (Primary Survey Model) : 3.6569 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4175 Biowin6 (MITI Non-Linear Model): 0.4886 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5095 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7557 BioHC Half-Life (days) : 5.6978 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 523 Pa (3.92 mm Hg) Log Koa (Koawin est ): 4.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.74E-009 Octanol/air (Koa) model: 3.7E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.07E-007 Mackay model : 4.59E-007 Octanol/air (Koa) model: 2.96E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.6585 E-12 cm3/molecule-sec Half-Life = 0.452 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.425 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.33E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 424.8 Log Koc: 2.628 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 = 1.842 (BCF = 69.48) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.269 hours Half-Life from Model Lake : 110.3 hours (4.595 days) Removal In Wastewater Treatment: Total removal: 74.71 percent Total biodegradation: 0.06 percent Total sludge adsorption: 5.84 percent Total to Air: 68.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.36 10.9 1000 Water 29.6 360 1000 Soil 65.2 720 1000 Sediment 0.88 3.24e+003 0 Persistence Time: 212 hr
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