1-Isothiocyanato-4-(methylsulfanyl)butane
CSCCCCN=C=S
InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
IHQDGXUYTSZGOG-UHFFFAOYSA-N
CSID:70536, http://www.chemspider.com/Chemical-Structure.70536.html (accessed 21:53, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 236.66 (Adapted Stein & Brown method) Melting Pt (deg C): 19.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0552 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 243.9 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 181.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.76E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.803E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -2.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6708 Biowin2 (Non-Linear Model) : 0.6723 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8428 (weeks ) Biowin4 (Primary Survey Model) : 3.6150 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4304 Biowin6 (MITI Non-Linear Model): 0.4030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8605 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): 7.01 Pa (0.0526 mm Hg) Log Koa (Koawin est ): 5.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.28E-007 Octanol/air (Koa) model: 5.61E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.55E-005 Mackay model : 3.42E-005 Octanol/air (Koa) model: 4.49E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.6965 E-12 cm3/molecule-sec Half-Life = 0.681 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.177 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.48E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 74.21 Log Koc: 1.870 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 = 1.502 (BCF = 31.77) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 7.76E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.88 hours Half-Life from Model Lake : 225.2 hours (9.381 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.44 percent Total to Air: 3.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.81 16.4 1000 Water 23 360 1000 Soil 74.8 720 1000 Sediment 0.298 3.24e+003 0 Persistence Time: 427 hr
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