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{4-[1-(3-{[3-(Benzyloxy)-4-methoxybenzyl]oxy}phenyl)ethoxy]-3-methylphenyl}methanol
O(c1cc(ccc1OC)COc2cc(ccc2)C(Oc3ccc(cc3C)CO)C)Cc4ccccc4
InChI=1S/C31H32O5/c1-22-16-25(19-32)12-14-29(22)36-23(2)27-10-7-11-28(18-27)34-21-26-13-15-30(33-3)31(17-26)35-20-24-8-5-4-6-9-24/h4-18,23,32H,19-21H2,1-3H3
UKTUGWRLKVTRCO-UHFFFAOYSA-N
CSID:9400520, http://www.chemspider.com/Chemical-Structure.9400520.html (accessed 04:51, Jul 6, 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) = 6.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.84 (Adapted Stein & Brown method) Melting Pt (deg C): 261.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-016 (Modified Grain method) Subcooled liquid VP: 1.03E-013 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): 0.003241 log Kow used: 6.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1066e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.233E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (KowWin est) Log Kaw used: -13.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3860 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0029 (months ) Biowin4 (Primary Survey Model) : 3.5229 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2012 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0522 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): 1.37E-011 Pa (1.03E-013 mm Hg) Log Koa (Koawin est ): 20.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+005 Octanol/air (Koa) model: 2.74E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.9703 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.792 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.411E+007 Log Koc: 7.150 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 = 4.017 (BCF = 1.041e+004) log Kow used: 6.97 (estimated) Volatilization from Water: Henry LC: 2.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.287E+011 hours (2.62E+010 days) Half-Life from Model Lake : 6.859E+012 hours (2.858E+011 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 0.0124 1.58 1000 Water 1.52 1.44e+003 1000 Soil 33.6 2.88e+003 1000 Sediment 64.9 1.3e+004 0 Persistence Time: 4.84e+003 hr
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