Try beta.chemspider
4-Hydroxy-2-propylbenzoic acid
O=C(O)c1c(cc(O)cc1)CCC
InChI=1S/C10H12O3/c1-2-3-7-6-8(11)4-5-9(7)10(12)13/h4-6,11H,2-3H2,1H3,(H,12,13)
ALEVUYMOJKJJSA-UHFFFAOYSA-N
CSID:9392641, http://www.chemspider.com/Chemical-Structure.9392641.html (accessed 23:28, Jun 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.38 (Adapted Stein & Brown method) Melting Pt (deg C): 123.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-006 (Modified Grain method) Subcooled liquid VP: 6.99E-005 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): 1305 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 724.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-011 atm-m3/mole Group Method: 1.31E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.345E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -9.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0091 Biowin2 (Non-Linear Model) : 0.9874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8703 (weeks ) Biowin4 (Primary Survey Model) : 3.5667 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6360 Biowin6 (MITI Non-Linear Model): 0.7194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7207 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): 0.00932 Pa (6.99E-005 mm Hg) Log Koa (Koawin est ): 11.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000322 Octanol/air (Koa) model: 0.104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0115 Mackay model : 0.0251 Octanol/air (Koa) model: 0.893 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.7883 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.799 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0183 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 138.3 Log Koc: 2.141 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: 2.58 (estimated) Volatilization from Water: Henry LC: 1.31E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6E+007 hours (2.5E+006 days) Half-Life from Model Lake : 6.545E+008 hours (2.727E+007 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 0.000239 7.6 1000 Water 18.3 360 1000 Soil 81.6 720 1000 Sediment 0.145 3.24e+003 0 Persistence Time: 758 hr
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