4-Hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1-indanone
Cc1c(c(c(c2c1C(=O)C(C2)(C)CO)O)C)CCO
InChI=1S/C15H20O4/c1-8-10(4-5-16)9(2)13(18)11-6-15(3,7-17)14(19)12(8)11/h16-18H,4-7H2,1-3H3
DKTHZTCRZGYKCV-UHFFFAOYSA-N
CSID:2342023, http://www.chemspider.com/Chemical-Structure.2342023.html (accessed 10:15, Mar 28, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.24 (Adapted Stein & Brown method) Melting Pt (deg C): 185.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.93E-011 (Modified Grain method) Subcooled liquid VP: 4.2E-009 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): 1182 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64451 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.628E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -13.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0966 Biowin2 (Non-Linear Model) : 0.9263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4574 (weeks-months) Biowin4 (Primary Survey Model) : 3.3152 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5684 Biowin6 (MITI Non-Linear Model): 0.4670 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5585 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): 5.6E-007 Pa (4.2E-009 mm Hg) Log Koa (Koawin est ): 15.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36 Octanol/air (Koa) model: 370 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.3782 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.503 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.3 Log Koc: 1.053 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 = -0.566 (BCF = 0.2717) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 2.09E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.554E+011 hours (1.898E+010 days) Half-Life from Model Lake : 4.968E+012 hours (2.07E+011 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 5.09e-006 3.01 1000 Water 21.1 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.0935 8.1e+003 0 Persistence Time: 1.48e+003 hr
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