Cyclohexanecarbonyl isothiocyanate
O=C(/N=C=S)C1CCCCC1
InChI=1S/C8H11NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h7H,1-5H2
WSAOMDFBTKKMJA-UHFFFAOYSA-N
CSID:5361701, http://www.chemspider.com/Chemical-Structure.5361701.html (accessed 00:14, May 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.88 (Adapted Stein & Brown method) Melting Pt (deg C): 76.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00108 (Modified Grain method) Subcooled liquid VP: 0.00333 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): 1189 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5276.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.34E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.023E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -3.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6670 Biowin2 (Non-Linear Model) : 0.6469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8252 (weeks ) Biowin4 (Primary Survey Model) : 3.6036 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3197 Biowin6 (MITI Non-Linear Model): 0.2130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2755 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): 0.444 Pa (0.00333 mm Hg) Log Koa (Koawin est ): 5.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.76E-006 Octanol/air (Koa) model: 7.36E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000244 Mackay model : 0.00054 Octanol/air (Koa) model: 5.89E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4012 E-12 cm3/molecule-sec Half-Life = 0.694 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.334 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000392 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 231.2 Log Koc: 2.364 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 = 0.848 (BCF = 7.053) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 8.34E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 92.65 hours (3.861 days) Half-Life from Model Lake : 1120 hours (46.66 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 percent Total to Air: 0.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.67 16.7 1000 Water 31.4 360 1000 Soil 66.8 720 1000 Sediment 0.112 3.24e+003 0 Persistence Time: 412 hr
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