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2-Ethylidene-1,3-dithiane
CC=C1SCCCS1
InChI=1S/C6H10S2/c1-2-6-7-4-3-5-8-6/h2H,3-5H2,1H3
WNNFMNLZTIEHOD-UHFFFAOYSA-N
CSID:512513, http://www.chemspider.com/Chemical-Structure.512513.html (accessed 23:42, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 213.17 (Adapted Stein & Brown method) Melting Pt (deg C): 27.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.163 (Modified Grain method) Subcooled liquid VP: 0.172 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): 309.6 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2584.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.22E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.013E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -2.530 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6779 Biowin2 (Non-Linear Model) : 0.7174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8759 (weeks ) Biowin4 (Primary Survey Model) : 3.6367 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3428 Biowin6 (MITI Non-Linear Model): 0.2810 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3229 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1726 BioHC Half-Life (days) : 14.8782 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 22.9 Pa (0.172 mm Hg) Log Koa (Koawin est ): 5.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E-007 Octanol/air (Koa) model: 5.5E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.72E-006 Mackay model : 1.05E-005 Octanol/air (Koa) model: 4.4E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.7706 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.169 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 7.59E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.8 Log Koc: 2.714 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 = 1.469 (BCF = 29.44) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 7.22E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.04 hours Half-Life from Model Lake : 221.9 hours (9.244 days) Removal In Wastewater Treatment: Total removal: 7.88 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.21 percent Total to Air: 3.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.289 2.13 1000 Water 23.6 360 1000 Soil 75.8 720 1000 Sediment 0.284 3.24e+003 0 Persistence Time: 419 hr
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