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4-Octylphenol
CCCCCCCCc1ccc(cc1)O
InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
NTDQQZYCCIDJRK-UHFFFAOYSA-N
CSID:14958, http://www.chemspider.com/Chemical-Structure.14958.html (accessed 08:54, Apr 24, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.93 (Adapted Stein & Brown method) Melting Pt (deg C): 82.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.76E-005 (Modified Grain method) Subcooled liquid VP: 0.000348 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): 3.114 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-006 atm-m3/mole Group Method: 8.68E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.509E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -3.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9282 Biowin2 (Non-Linear Model) : 0.9680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0231 (weeks ) Biowin4 (Primary Survey Model) : 3.7903 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4366 Biowin6 (MITI Non-Linear Model): 0.5025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1719 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): 0.0464 Pa (0.000348 mm Hg) Log Koa (Koawin est ): 9.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47E-005 Octanol/air (Koa) model: 0.000422 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00233 Mackay model : 0.00515 Octanol/air (Koa) model: 0.0326 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2733 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.553 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00374 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.301E+004 Log Koc: 4.519 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 = 2.533 (BCF = 341.4) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 8.68E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 98.35 hours (4.098 days) Half-Life from Model Lake : 1193 hours (49.73 days) Removal In Wastewater Treatment: Total removal: 88.29 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.51 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.321 5.11 1000 Water 12.4 360 1000 Soil 48 720 1000 Sediment 39.3 3.24e+003 0 Persistence Time: 723 hr
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