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8-Hydroxy-1,16-hexadecanediyl bis(thiocyanate)
N#CSCCCCCCCCC(O)CCCCCCCSC#N
InChI=1S/C18H32N2OS2/c19-16-22-14-10-6-2-1-4-8-12-18(21)13-9-5-3-7-11-15-23-17-20/h18,21H,1-15H2
VATLQZFVRAMNQM-UHFFFAOYSA-N
CSID:9296976, http://www.chemspider.com/Chemical-Structure.9296976.html (accessed 13:54, Jul 7, 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) = 6.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.55 (Adapted Stein & Brown method) Melting Pt (deg C): 197.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-012 (Modified Grain method) Subcooled liquid VP: 1.45E-010 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): 0.01763 log Kow used: 6.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.69E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.961E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.45 (KowWin est) Log Kaw used: -8.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7365 Biowin2 (Non-Linear Model) : 0.2815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5711 (weeks-months) Biowin4 (Primary Survey Model) : 3.4627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5030 Biowin6 (MITI Non-Linear Model): 0.3961 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1928 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.93E-008 Pa (1.45E-010 mm Hg) Log Koa (Koawin est ): 15.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 155 Octanol/air (Koa) model: 253 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.7038 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.748 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.48E+004 Log Koc: 4.394 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 = 2.764 (BCF = 581.3) log Kow used: 6.45 (estimated) Volatilization from Water: Henry LC: 6.69E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.653E+007 hours (6.886E+005 days) Half-Life from Model Lake : 1.803E+008 hours (7.512E+006 days) Removal In Wastewater Treatment: Total removal: 93.36 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.59 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0651 5.5 1000 Water 2.63 900 1000 Soil 34.1 1.8e+003 1000 Sediment 63.2 8.1e+003 0 Persistence Time: 3e+003 hr
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