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1-(Adamantan-1-yl)-2,2-dimethyl-1-propanethione
S=C(C13CC2CC(CC(C1)C2)C3)C(C)(C)C
InChI=1S/C15H24S/c1-14(2,3)13(16)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3
JUAJUFQMHBKKAP-UHFFFAOYSA-N
CSID:9945160, http://www.chemspider.com/Chemical-Structure.9945160.html (accessed 18:46, Jun 5, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.22 (Adapted Stein & Brown method) Melting Pt (deg C): 84.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000673 (Modified Grain method) Subcooled liquid VP: 0.00251 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): 2.453 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.85863 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.535E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: 0.942 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2671 Biowin2 (Non-Linear Model) : 0.0220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2525 (weeks-months) Biowin4 (Primary Survey Model) : 3.1998 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3010 Biowin6 (MITI Non-Linear Model): 0.0822 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6728 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): 0.335 Pa (0.00251 mm Hg) Log Koa (Koawin est ): 3.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E-006 Octanol/air (Koa) model: 1.58E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000324 Mackay model : 0.000717 Octanol/air (Koa) model: 1.26E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8104 E-12 cm3/molecule-sec Half-Life = 0.540 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.479 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00052 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2834 Log Koc: 3.452 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 = 2.960 (BCF = 911.1) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 0.214 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.573 hours Half-Life from Model Lake : 146.1 hours (6.087 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.17 percent Total biodegradation: 0.14 percent Total sludge adsorption: 42.07 percent Total to Air: 56.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.42 13 1000 Water 21.3 900 1000 Soil 47.1 1.8e+003 1000 Sediment 28.1 8.1e+003 0 Persistence Time: 362 hr
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