Try beta.chemspider
7,7,8,9,9-Pentamethyl-4,4a,5,6,7,8,9,9b-octahydroindeno[4,5-d][1,3]dioxine
CC1C(C2=C(C1(C)C)C3C(CC2)COCO3)(C)C
InChI=1S/C16H26O2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h10-11,14H,6-9H2,1-5H3
NJQDALIDWNJDSW-UHFFFAOYSA-N
CSID:19489003, http://www.chemspider.com/Chemical-Structure.19489003.html (accessed 02:16, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.63 (Adapted Stein & Brown method) Melting Pt (deg C): 86.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000766 (Modified Grain method) Subcooled liquid VP: 0.00298 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): 1.355 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.862E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -2.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4342 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2043 (months ) Biowin4 (Primary Survey Model) : 3.1601 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2237 Biowin6 (MITI Non-Linear Model): 0.0304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1064 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): 0.397 Pa (0.00298 mm Hg) Log Koa (Koawin est ): 7.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E-006 Octanol/air (Koa) model: 2.59E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000273 Mackay model : 0.000604 Octanol/air (Koa) model: 0.000207 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.5313 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.853 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.000438 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 348.9 Log Koc: 2.543 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 = 3.123 (BCF = 1327) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 0.000211 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.005 hours Half-Life from Model Lake : 198.2 hours (8.258 days) Removal In Wastewater Treatment: Total removal: 77.19 percent Total biodegradation: 0.65 percent Total sludge adsorption: 74.69 percent Total to Air: 1.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0421 1.17 1000 Water 6.55 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 18.3 1.3e+004 0 Persistence Time: 1.83e+003 hr
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