3-Pentadecylphenol
CCCCCCCCCCCCCCCc1cccc(c1)O
InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3
PTFIPECGHSYQNR-UHFFFAOYSA-N
CSID:61454, http://www.chemspider.com/Chemical-Structure.61454.html (accessed 04:14, 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) = 8.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.39 (Adapted Stein & Brown method) Melting Pt (deg C): 141.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-006 (Modified Grain method) MP (exp database): 53.5 deg C Subcooled liquid VP: 2.32E-006 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): 0.001028 log Kow used: 8.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0013419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-005 atm-m3/mole Group Method: 9.74E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.950E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.94 (KowWin est) Log Kaw used: -2.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8815 Biowin2 (Non-Linear Model) : 0.8822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8061 (weeks ) Biowin4 (Primary Survey Model) : 3.6486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4904 Biowin6 (MITI Non-Linear Model): 0.5453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3539 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): 0.000309 Pa (2.32E-006 mm Hg) Log Koa (Koawin est ): 11.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0097 Octanol/air (Koa) model: 0.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.259 Mackay model : 0.437 Octanol/air (Koa) model: 0.928 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.3748 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.254 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.397E+006 Log Koc: 6.380 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 = 0.658 (BCF = 4.554) log Kow used: 8.94 (estimated) Volatilization from Water: Henry LC: 9.74E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 12.27 hours Half-Life from Model Lake : 280.2 hours (11.67 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0932 2.51 1000 Water 3.75 360 1000 Soil 28 720 1000 Sediment 68.1 3.24e+003 0 Persistence Time: 1.24e+003 hr
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