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(4-Allyl-2-methoxyphenoxy)acetate
COc1cc(ccc1OCC(=O)[O-])CC=C
InChI=1S/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3,5-7H,1,4,8H2,2H3,(H,13,14)/p-1
FQBPCNCFOCPCJP-UHFFFAOYSA-M
CSID:2841989, http://www.chemspider.com/Chemical-Structure.2841989.html (accessed 15:06, Jun 14, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.18 (Adapted Stein & Brown method) Melting Pt (deg C): 119.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-005 (Modified Grain method) Subcooled liquid VP: 0.000131 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): 929.3 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1170 mg/L ( deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 202.55 mg/L Wat Sol (Exper. database match) = 1170.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.720E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -7.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0329 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8816 (weeks ) Biowin4 (Primary Survey Model) : 3.9984 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6599 Biowin6 (MITI Non-Linear Model): 0.6593 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6967 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): 0.0175 Pa (0.000131 mm Hg) Log Koa (Koawin est ): 9.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000172 Octanol/air (Koa) model: 0.000813 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00617 Mackay model : 0.0136 Octanol/air (Koa) model: 0.0611 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.0777 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.623 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.07 Log Koc: 1.663 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 = 0.500 (BCF = 3.162) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 1.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.061E+005 hours (2.526E+004 days) Half-Life from Model Lake : 6.612E+006 hours (2.755E+005 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 0.0246 2.84 1000 Water 20.8 360 1000 Soil 79.1 720 1000 Sediment 0.105 3.24e+003 0 Persistence Time: 699 hr
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