Try beta.chemspider
(4-Octylphenyl)acetic acid
CCCCCCCCc1ccc(cc1)CC(=O)O
InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)13-16(17)18/h9-12H,2-8,13H2,1H3,(H,17,18)
RLSOOAYGFMAZRR-UHFFFAOYSA-N
CSID:14466094, http://www.chemspider.com/Chemical-Structure.14466094.html (accessed 00:50, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.36 (Adapted Stein & Brown method) Melting Pt (deg C): 127.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-006 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 1.429 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60857 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.936E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -4.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9198 Biowin2 (Non-Linear Model) : 0.9578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1636 (weeks ) Biowin4 (Primary Survey Model) : 4.0070 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3728 Biowin6 (MITI Non-Linear Model): 0.3358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1562 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): 0.00488 Pa (3.66E-005 mm Hg) Log Koa (Koawin est ): 10.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000615 Octanol/air (Koa) model: 0.00435 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0217 Mackay model : 0.0469 Octanol/air (Koa) model: 0.258 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.7476 E-12 cm3/molecule-sec Half-Life = 0.679 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.151 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0343 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3225 Log Koc: 3.509 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 = 0.750 (BCF = 5.623) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 3.55E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2601 hours (108.4 days) Half-Life from Model Lake : 2.85E+004 hours (1188 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.735 16.3 1000 Water 12.9 360 1000 Soil 52.1 720 1000 Sediment 34.3 3.24e+003 0 Persistence Time: 744 hr
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