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2-(Diethoxymethyl)phenol
O(C(OCC)c1ccccc1O)CC
InChI=1S/C11H16O3/c1-3-13-11(14-4-2)9-7-5-6-8-10(9)12/h5-8,11-12H,3-4H2,1-2H3
DAUCWKQLHTWJNS-UHFFFAOYSA-N
CSID:9530975, http://www.chemspider.com/Chemical-Structure.9530975.html (accessed 05:59, Apr 26, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 288.53 (Adapted Stein & Brown method) Melting Pt (deg C): 72.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000449 (Modified Grain method) Subcooled liquid VP: 0.00126 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): 3821 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.49E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.034E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -7.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0752 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8045 (weeks ) Biowin4 (Primary Survey Model) : 3.5848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3182 Biowin6 (MITI Non-Linear Model): 0.2271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0535 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): 0.168 Pa (0.00126 mm Hg) Log Koa (Koawin est ): 9.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E-005 Octanol/air (Koa) model: 0.000698 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000645 Mackay model : 0.00143 Octanol/air (Koa) model: 0.0529 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.6923 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.150 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.8 Log Koc: 1.706 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 = 0.795 (BCF = 6.236) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 7.49E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.095E+006 hours (4.563E+004 days) Half-Life from Model Lake : 1.195E+007 hours (4.978E+005 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 0.0141 4.3 1000 Water 23.7 360 1000 Soil 76.2 720 1000 Sediment 0.0787 3.24e+003 0 Persistence Time: 689 hr
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