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3-Phenoxybenzyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
CC(=CC1C(C1(C)C)C(=O)OCc2cccc(c2)Oc3ccccc3)C
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3
SBNFWQZLDJGRLK-UHFFFAOYSA-N
CSID:4603, http://www.chemspider.com/Chemical-Structure.4603.html (accessed 23:17, Apr 25, 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) = 7.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.05 (Adapted Stein & Brown method) Melting Pt (deg C): 156.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-006 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): > 290 @ 760 mm Hg deg C VP (exp database): 1.43E-07 mm Hg at 21 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.002254 log Kow used: 7.54 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.0097 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997); <9.7 ug/L Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0072332 mg/L Wat Sol (Exper. database match) = 0.01 Exper. Ref: TOMLIN,C (1997); <9.7 ug/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-006 atm-m3/mole Group Method: Incomplete Exper Database: 6.80E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.928E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.54 (KowWin est) Log Kaw used: -3.556 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8310 Biowin2 (Non-Linear Model) : 0.9883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3167 (weeks-months) Biowin4 (Primary Survey Model) : 3.4996 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3271 Biowin6 (MITI Non-Linear Model): 0.0679 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1092 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): 1.91E-005 Pa (1.43E-007 mm Hg) Log Koa (Koawin est ): 11.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.157 Octanol/air (Koa) model: 0.0306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.85 Mackay model : 0.926 Octanol/air (Koa) model: 0.71 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.2247 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.208 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.784E+005 Log Koc: 5.251 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.021E-002 L/mol-sec Kb Half-Life at pH 8: 199.518 days Kb Half-Life at pH 7: 5.463 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.425 (BCF = 265.9) log Kow used: 7.54 (estimated) Volatilization from Water: Henry LC: 6.8E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 163.1 hours (6.796 days) Half-Life from Model Lake : 1936 hours (80.67 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00787 0.506 1000 Water 1.98 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.07e+003 hr
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