Hexahydro-1,2,3,4,5-benzopentathiepine
C1CCC2C(C1)SSSSS2
InChI=1S/C6H10S5/c1-2-4-6-5(3-1)7-9-11-10-8-6/h5-6H,1-4H2
WAVRONKUZJTKIZ-UHFFFAOYSA-N
CSID:530968, http://www.chemspider.com/Chemical-Structure.530968.html (accessed 01:32, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.09 (Adapted Stein & Brown method) Melting Pt (deg C): 126.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-005 (Modified Grain method) Subcooled liquid VP: 0.000214 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): 55.96 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.191E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -0.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6321 Biowin2 (Non-Linear Model) : 0.3932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6634 (weeks-months) Biowin4 (Primary Survey Model) : 3.4979 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0947 Biowin6 (MITI Non-Linear Model): 0.0222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4349 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.7810 BioHC Half-Life (days) : 603.8849 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0285 Pa (0.000214 mm Hg) Log Koa (Koawin est ): 4.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000105 Octanol/air (Koa) model: 2.94E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00378 Mackay model : 0.00834 Octanol/air (Koa) model: 2.36E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 726.4386 E-12 cm3/molecule-sec Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.601 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3389 Log Koc: 3.530 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 = 1.705 (BCF = 50.74) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 0.00269 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.928 hours Half-Life from Model Lake : 151.6 hours (6.316 days) Removal In Wastewater Treatment: Total removal: 54.09 percent Total biodegradation: 0.08 percent Total sludge adsorption: 4.92 percent Total to Air: 49.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.106 0.353 1000 Water 23.4 900 1000 Soil 75.8 1.8e+003 1000 Sediment 0.697 8.1e+003 0 Persistence Time: 357 hr
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