1,4-Dithiane
C1CSCCS1
InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
LOZWAPSEEHRYPG-UHFFFAOYSA-N
CSID:10020, http://www.chemspider.com/Chemical-Structure.10020.html (accessed 22:44, Apr 19, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.92 (Adapted Stein & Brown method) Melting Pt (deg C): 6.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0467 (Modified Grain method) MP (exp database): 112.3 deg C BP (exp database): 199.5 deg C Subcooled liquid VP: 0.338 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6584 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6417.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-006 atm-m3/mole Group Method: 5.87E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.122E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -3.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6903 Biowin2 (Non-Linear Model) : 0.7861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9335 (weeks ) Biowin4 (Primary Survey Model) : 3.6743 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4334 Biowin6 (MITI Non-Linear Model): 0.5002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3560 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3648 BioHC Half-Life (days) : 23.1653 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 45.1 Pa (0.338 mm Hg) Log Koa (Koawin est ): 5.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.66E-008 Octanol/air (Koa) model: 2.93E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.4E-006 Mackay model : 5.33E-006 Octanol/air (Koa) model: 2.34E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.2432 E-12 cm3/molecule-sec Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.271 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.86E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 165.5 Log Koc: 2.219 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 = 0.366 (BCF = 2.323) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 5.87E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1095 hours (45.62 days) Half-Life from Model Lake : 1.203E+004 hours (501.5 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.769 6.54 1000 Water 39.5 360 1000 Soil 59.6 720 1000 Sediment 0.0887 3.24e+003 0 Persistence Time: 381 hr
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