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Isothiocyanatocyclopentane
C1CCC(C1)N=C=S
InChI=1S/C6H9NS/c8-5-7-6-3-1-2-4-6/h6H,1-4H2
PJOODZCPFADLCI-UHFFFAOYSA-N
CSID:125084, http://www.chemspider.com/Chemical-Structure.125084.html (accessed 22:29, Jun 3, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.15 (Adapted Stein & Brown method) Melting Pt (deg C): -6.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.649 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 221.6 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 745.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.902E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -0.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6870 Biowin2 (Non-Linear Model) : 0.7689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9181 (weeks ) Biowin4 (Primary Survey Model) : 3.6642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4251 Biowin6 (MITI Non-Linear Model): 0.4183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3955 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): 78.8 Pa (0.591 mm Hg) Log Koa (Koawin est ): 3.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81E-008 Octanol/air (Koa) model: 1.69E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.38E-006 Mackay model : 3.05E-006 Octanol/air (Koa) model: 1.36E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4958 E-12 cm3/molecule-sec Half-Life = 1.946 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.354 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.21E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.11 Log Koc: 1.614 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 = 1.670 (BCF = 46.81) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 0.00426 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.306 hours Half-Life from Model Lake : 108.8 hours (4.534 days) Removal In Wastewater Treatment: Total removal: 64.15 percent Total biodegradation: 0.07 percent Total sludge adsorption: 4.22 percent Total to Air: 59.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11.9 46.7 1000 Water 27.6 360 1000 Soil 60 720 1000 Sediment 0.537 3.24e+003 0 Persistence Time: 231 hr
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