[2-Hydroxy-4-(octyloxy)phenyl](phenyl)methanone
CCCCCCCCOc1ccc(c(c1)O)C(=O)c2ccccc2
InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
QUAMTGJKVDWJEQ-UHFFFAOYSA-N
CSID:15020, http://www.chemspider.com/Chemical-Structure.15020.html (accessed 07:32, Mar 19, 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) = 6.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.63 (Adapted Stein & Brown method) Melting Pt (deg C): 177.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-008 (Modified Grain method) MP (exp database): 48.5 deg C Subcooled liquid VP: 1.14E-007 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): 0.03693 log Kow used: 6.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.049E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.96 (KowWin est) Log Kaw used: -5.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0832 Biowin2 (Non-Linear Model) : 0.9912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7739 (weeks ) Biowin4 (Primary Survey Model) : 3.7453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5302 Biowin6 (MITI Non-Linear Model): 0.4337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0577 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.52E-005 Pa (1.14E-007 mm Hg) Log Koa (Koawin est ): 12.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.197 Octanol/air (Koa) model: 0.502 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.877 Mackay model : 0.94 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.1370 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.206E+004 Log Koc: 4.964 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 = 2.321 (BCF = 209.5) log Kow used: 6.96 (estimated) Volatilization from Water: Henry LC: 1.09E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9707 hours (404.4 days) Half-Life from Model Lake : 1.06E+005 hours (4418 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.0442 1.18 1000 Water 4.22 360 1000 Soil 29.8 720 1000 Sediment 66 3.24e+003 0 Persistence Time: 1.21e+003 hr
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