1,3-Dimethyladamantane
CC12CC3CC(C1)CC(C3)(C2)C
InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3
CWNOIUTVJRWADX-UHFFFAOYSA-N
CSID:12273, http://www.chemspider.com/Chemical-Structure.12273.html (accessed 10:27, Apr 16, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 190.85 (Adapted Stein & Brown method) Melting Pt (deg C): 21.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.797 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.386 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-001 atm-m3/mole Group Method: 4.25E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.243E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: 1.045 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3015 Biowin2 (Non-Linear Model) : 0.0589 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4119 (weeks-months) Biowin4 (Primary Survey Model) : 3.3038 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5027 Biowin6 (MITI Non-Linear Model): 0.4452 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6327 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.7447 BioHC Half-Life (days) : 5555.5308 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 97.3 Pa (0.73 mm Hg) Log Koa (Koawin est ): 3.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E-008 Octanol/air (Koa) model: 1.53E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.11E-006 Mackay model : 2.47E-006 Octanol/air (Koa) model: 1.22E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.0330 E-12 cm3/molecule-sec Half-Life = 0.667 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.005 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.79E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3851 Log Koc: 3.586 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 = 3.030 (BCF = 1071) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 0.271 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.311 hours Half-Life from Model Lake : 121.8 hours (5.074 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.35 percent Total biodegradation: 0.14 percent Total sludge adsorption: 44.56 percent Total to Air: 54.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.86 16 1000 Water 20.1 900 1000 Soil 43.6 1.8e+003 1000 Sediment 32.4 8.1e+003 0 Persistence Time: 383 hr
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