Butyl 4-hydroxybenzoate
CCCCOC(=O)c1ccc(cc1)O
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
QFOHBWFCKVYLES-UHFFFAOYSA-N
CSID:6916, http://www.chemspider.com/Chemical-Structure.6916.html (accessed 03:51, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.47 Log Kow (Exper. database match) = 3.57 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.26 (Adapted Stein & Brown method) Melting Pt (deg C): 81.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000251 (Modified Grain method) MP (exp database): 68.5 deg C Subcooled liquid VP: 0.000645 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): 159 log Kow used: 3.57 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 207 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.87 mg/L Wat Sol (Exper. database match) = 207.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-009 atm-m3/mole Group Method: 6.00E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.034E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (exp database) Log Kaw used: -6.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0535 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2649 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1052 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7238 Biowin6 (MITI Non-Linear Model): 0.8377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3876 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): 0.086 Pa (0.000645 mm Hg) Log Koa (Koawin est ): 10.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49E-005 Octanol/air (Koa) model: 0.00264 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00126 Mackay model : 0.00278 Octanol/air (Koa) model: 0.175 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4808 E-12 cm3/molecule-sec Half-Life = 0.691 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.291 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00202 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 787.8 Log Koc: 2.896 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.102E-003 L/mol-sec Kb Half-Life at pH 8: 4.305 years Kb Half-Life at pH 7: 43.052 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.049 (BCF = 111.9) log Kow used: 3.57 (expkow database) Volatilization from Water: Henry LC: 6E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.36E+005 hours (5666 days) Half-Life from Model Lake : 1.484E+006 hours (6.182E+004 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.161 16.6 1000 Water 18.8 208 1000 Soil 80.3 416 1000 Sediment 0.649 1.87e+003 0 Persistence Time: 446 hr
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