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1-(Pentylsulfanyl)pentane
CCCCCSCCCCC
InChI=1S/C10H22S/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3
JOZDADPMWLVEJK-UHFFFAOYSA-N
CSID:12810, http://www.chemspider.com/Chemical-Structure.12810.html (accessed 00:58, Apr 25, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 222.39 (Adapted Stein & Brown method) Melting Pt (deg C): -10.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.116 (Mean VP of Antoine & Grain methods) MP (exp database): -51.3 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.247 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8358 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-003 atm-m3/mole Group Method: 1.65E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.266E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -0.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8814 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4106 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1343 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5896 Biowin6 (MITI Non-Linear Model): 0.7246 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2494 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8936 BioHC Half-Life (days) : 7.8272 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 14.4 Pa (0.108 mm Hg) Log Koa (Koawin est ): 5.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E-007 Octanol/air (Koa) model: 5.61E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.52E-006 Mackay model : 1.67E-005 Octanol/air (Koa) model: 4.49E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9060 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.21E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3179 Log Koc: 3.502 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 = 2.033 (BCF = 107.9) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 0.0165 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.394 hours Half-Life from Model Lake : 125.9 hours (5.247 days) Removal In Wastewater Treatment: Total removal: 92.23 percent Total biodegradation: 0.28 percent Total sludge adsorption: 51.91 percent Total to Air: 40.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.04 9.2 1000 Water 18.1 208 1000 Soil 70.6 416 1000 Sediment 9.29 1.87e+003 0 Persistence Time: 268 hr
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