(Ethyldisulfanyl)ethane
CCSSCC
InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
CETBSQOFQKLHHZ-UHFFFAOYSA-N
CSID:7786, http://www.chemspider.com/Chemical-Structure.7786.html (accessed 06:48, Jun 7, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 158.83 (Adapted Stein & Brown method) Melting Pt (deg C): -45.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31 (Mean VP of Antoine & Grain methods) MP (exp database): -101.5 deg C BP (exp database): 154.1 deg C VP (exp database): 4.28E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 358.7 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 300 mg/L (25 deg C) Exper. Ref: derived from experimental HLC data Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 313.84 mg/L Wat Sol (Exper. database match) = 300.00 Exper. Ref: derived from experimental HLC data ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-003 atm-m3/mole Group Method: Incomplete Exper Database: 2.15E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.484E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -1.056 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6893 Biowin2 (Non-Linear Model) : 0.7812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9290 (weeks ) Biowin4 (Primary Survey Model) : 3.6714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4481 Biowin6 (MITI Non-Linear Model): 0.4736 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7289 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5616 BioHC Half-Life (days) : 3.6442 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 571 Pa (4.28 mm Hg) Log Koa (Koawin est ): 3.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.26E-009 Octanol/air (Koa) model: 2.02E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.9E-007 Mackay model : 4.21E-007 Octanol/air (Koa) model: 1.62E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.9050 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.05E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 1.499 (BCF = 31.53) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 0.00215 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.429 hours Half-Life from Model Lake : 108.3 hours (4.512 days) Removal In Wastewater Treatment: Total removal: 48.23 percent Total biodegradation: 0.07 percent Total sludge adsorption: 3.33 percent Total to Air: 44.83 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.456 1.07 1000 Water 29.7 360 1000 Soil 69.4 720 1000 Sediment 0.384 3.24e+003 0 Persistence Time: 220 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight