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1,1'-Oxydiadamantane
C1C2CC3CC1CC(C2)(C3)OC45CC6CC(C4)CC(C6)C5
InChI=1S/C20H30O/c1-13-2-15-3-14(1)8-19(7-13,9-15)21-20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2
QVVJLUAZVYFOOV-UHFFFAOYSA-N
CSID:4322836, http://www.chemspider.com/Chemical-Structure.4322836.html (accessed 07:07, Apr 24, 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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.37 (Adapted Stein & Brown method) Melting Pt (deg C): 115.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-005 (Modified Grain method) Subcooled liquid VP: 0.000431 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): 0.0745 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.04842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-003 atm-m3/mole Group Method: 1.81E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.798E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -1.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1041 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1332 (months ) Biowin4 (Primary Survey Model) : 3.1178 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3080 Biowin6 (MITI Non-Linear Model): 0.0478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2931 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): 0.0575 Pa (0.000431 mm Hg) Log Koa (Koawin est ): 7.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22E-005 Octanol/air (Koa) model: 9.14E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00188 Mackay model : 0.00416 Octanol/air (Koa) model: 0.000731 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.2640 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.365 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00302 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.893E+004 Log Koc: 4.770 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 = 4.075 (BCF = 1.187e+004) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 1.81E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 549.2 hours (22.88 days) Half-Life from Model Lake : 6133 hours (255.6 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 0.0523 4.73 1000 Water 2.48 1.44e+003 1000 Soil 34.7 2.88e+003 1000 Sediment 62.8 1.3e+004 0 Persistence Time: 4.03e+003 hr
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