1-Isopropenyladamantane
CC(=C)C12CC3CC(C1)CC(C3)C2
InChI=1S/C13H20/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,1,3-8H2,2H3
IATJIZFUHGLZBF-UHFFFAOYSA-N
CSID:2056383, http://www.chemspider.com/Chemical-Structure.2056383.html (accessed 22:59, Mar 23, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.21 (Adapted Stein & Brown method) Melting Pt (deg C): 14.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.262 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.5035 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.207E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: 0.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4797 Biowin2 (Non-Linear Model) : 0.2283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5974 (weeks-months) Biowin4 (Primary Survey Model) : 3.4399 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4237 Biowin6 (MITI Non-Linear Model): 0.2577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3265 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.2501 BioHC Half-Life (days) : 177.8554 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 32.4 Pa (0.243 mm Hg) Log Koa (Koawin est ): 4.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E-008 Octanol/air (Koa) model: 7.05E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.34E-006 Mackay model : 7.41E-006 Octanol/air (Koa) model: 5.64E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.8445 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.812 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 5.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8102 Log Koc: 3.909 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 = 3.375 (BCF = 2373) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 0.166 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.36 hours Half-Life from Model Lake : 126.2 hours (5.257 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.89 percent Total biodegradation: 0.20 percent Total sludge adsorption: 55.34 percent Total to Air: 43.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.338 3.15 1000 Water 8.88 900 1000 Soil 53.3 1.8e+003 1000 Sediment 37.5 8.1e+003 0 Persistence Time: 848 hr
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