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1-{[3-(Butylsulfanyl)propyl]sulfanyl}butane
CCCCSCCCSCCCC
InChI=1S/C11H24S2/c1-3-5-8-12-10-7-11-13-9-6-4-2/h3-11H2,1-2H3
PNVHCZONTBZCGC-UHFFFAOYSA-N
Date of deprecation: 14:55, May 21, 2015 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 288.58 (Adapted Stein & Brown method) Melting Pt (deg C): 20.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00357 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.091 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.82844 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.09E-005 atm-m3/mole Group Method: 5.73E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.952E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -2.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8595 Biowin2 (Non-Linear Model) : 0.9725 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3087 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0678 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5019 Biowin6 (MITI Non-Linear Model): 0.5166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2754 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0264 BioHC Half-Life (days) : 10.6270 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.476 Pa (0.00357 mm Hg) Log Koa (Koawin est ): 7.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.3E-006 Octanol/air (Koa) model: 6.32E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000228 Mackay model : 0.000504 Octanol/air (Koa) model: 0.000506 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.1145 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.783 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000366 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.082E+004 Log Koc: 4.034 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 = 2.100 (BCF = 125.8) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 5.73E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 16.69 hours Half-Life from Model Lake : 306.5 hours (12.77 days) Removal In Wastewater Treatment: Total removal: 75.63 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.37 percent Total to Air: 0.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.868 5.57 1000 Water 21.5 208 1000 Soil 64.5 416 1000 Sediment 13.1 1.87e+003 0 Persistence Time: 310 hr
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