Try beta.chemspider
1-(Propylsulfanyl)propane
CCCSCCC
InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3
ZERULLAPCVRMCO-UHFFFAOYSA-N
CSID:7827, http://www.chemspider.com/Chemical-Structure.7827.html (accessed 13:01, Apr 24, 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): 139.69 (Adapted Stein & Brown method) Melting Pt (deg C): -56.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.57 (Mean VP of Antoine & Grain methods) MP (exp database): -102.5 deg C BP (exp database): 142.9 deg C VP (exp database): 6.45E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 351.1 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 270.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-003 atm-m3/mole Group Method: 4.15E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.468E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -1.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6913 Biowin2 (Non-Linear Model) : 0.7908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9379 (weeks ) Biowin4 (Primary Survey Model) : 3.6771 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5589 Biowin6 (MITI Non-Linear Model): 0.7046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7809 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6280 BioHC Half-Life (days) : 4.2462 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 860 Pa (6.45 mm Hg) Log Koa (Koawin est ): 3.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49E-009 Octanol/air (Koa) model: 1.87E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.26E-007 Mackay model : 2.79E-007 Octanol/air (Koa) model: 1.49E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.2538 E-12 cm3/molecule-sec Half-Life = 0.481 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.768 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.03E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 274.7 Log Koc: 2.439 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 = 1.520 (BCF = 33.14) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 0.00415 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.263 hours Half-Life from Model Lake : 105 hours (4.373 days) Removal In Wastewater Treatment: Total removal: 63.19 percent Total biodegradation: 0.06 percent Total sludge adsorption: 3.01 percent Total to Air: 60.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.15 12.8 1000 Water 35.2 360 1000 Soil 58.1 720 1000 Sediment 0.472 3.24e+003 0 Persistence Time: 181 hr
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