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1-Isothiocyanatopentane
CCCCCN=C=S
InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3
SGHJUJBYMSVAJY-UHFFFAOYSA-N
CSID:62623, http://www.chemspider.com/Chemical-Structure.62623.html (accessed 15:06, Apr 26, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 180.86 (Adapted Stein & Brown method) Melting Pt (deg C): -14.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.926 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 151 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 182.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.65E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.043E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -0.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7945 Biowin2 (Non-Linear Model) : 0.9534 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2119 (weeks ) Biowin4 (Primary Survey Model) : 3.9304 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5258 Biowin6 (MITI Non-Linear Model): 0.6301 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5427 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 112 Pa (0.841 mm Hg) Log Koa (Koawin est ): 3.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68E-008 Octanol/air (Koa) model: 1.13E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.66E-007 Mackay model : 2.14E-006 Octanol/air (Koa) model: 9.06E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.2910 E-12 cm3/molecule-sec Half-Life = 2.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.258 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.55E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.23 Log Koc: 1.605 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 = 1.814 (BCF = 65.09) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 0.00965 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.229 hours Half-Life from Model Lake : 108.7 hours (4.53 days) Removal In Wastewater Treatment: Total removal: 79.88 percent Total biodegradation: 0.05 percent Total sludge adsorption: 5.17 percent Total to Air: 74.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 14.7 48.5 1000 Water 31.2 360 1000 Soil 53.3 720 1000 Sediment 0.857 3.24e+003 0 Persistence Time: 200 hr
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