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1-Isothiocyanatopyrene
c1cc2ccc3ccc(c4c3c2c(c1)cc4)N=C=S
InChI=1S/C17H9NS/c19-10-18-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-9H
LHEHDIOVQOOWSX-UHFFFAOYSA-N
CSID:2043376, http://www.chemspider.com/Chemical-Structure.2043376.html (accessed 13:23, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.81 (Adapted Stein & Brown method) Melting Pt (deg C): 168.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-008 (Modified Grain method) Subcooled liquid VP: 9.3E-007 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): 0.007202 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0065585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.459E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -4.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0332 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8268 (months ) Biowin4 (Primary Survey Model) : 2.7714 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0146 Biowin6 (MITI Non-Linear Model): 0.0202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0228 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): 0.000124 Pa (9.3E-007 mm Hg) Log Koa (Koawin est ): 10.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0242 Octanol/air (Koa) model: 0.00931 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.466 Mackay model : 0.659 Octanol/air (Koa) model: 0.427 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.8492 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.340 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.247E+004 Log Koc: 4.511 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 = 4.128 (BCF = 1.342e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 1.2E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 787.3 hours (32.81 days) Half-Life from Model Lake : 8724 hours (363.5 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 0.0449 4.68 1000 Water 2.27 1.44e+003 1000 Soil 35.5 2.88e+003 1000 Sediment 62.2 1.3e+004 0 Persistence Time: 4.24e+003 hr
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