1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-3-pentanol
CC(C)(C)C(CCc1ccc2c(c1)OCO2)O
InChI=1S/C14H20O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4,6,8,13,15H,5,7,9H2,1-3H3
QDFKSTRRJRMBFV-UHFFFAOYSA-N
CSID:114460, http://www.chemspider.com/Chemical-Structure.114460.html (accessed 17:29, Apr 20, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.10 (Adapted Stein & Brown method) Melting Pt (deg C): 102.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-006 (Modified Grain method) Subcooled liquid VP: 1.92E-005 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): 648.3 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2319.5 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 : 2.22E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.616E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -5.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0849 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6075 (weeks-months) Biowin4 (Primary Survey Model) : 3.4633 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3285 Biowin6 (MITI Non-Linear Model): 0.1226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5731 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): 0.00256 Pa (1.92E-005 mm Hg) Log Koa (Koawin est ): 7.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00117 Octanol/air (Koa) model: 8.75E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0406 Mackay model : 0.0857 Octanol/air (Koa) model: 0.000699 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.2519 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.810 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.0632 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.236 (BCF = 17.23) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 2.22E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4056 hours (169 days) Half-Life from Model Lake : 4.437E+004 hours (1849 days) Removal In Wastewater Treatment: Total removal: 3.14 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.035 0.681 1000 Water 23.2 900 1000 Soil 76.6 1.8e+003 1000 Sediment 0.193 8.1e+003 0 Persistence Time: 939 hr
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