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12-Phenyldodecanoic acid
c1ccc(cc1)CCCCCCCCCCCC(=O)O
InChI=1S/C18H28O2/c19-18(20)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,1-7,9,12-13,16H2,(H,19,20)
IXEHFJJSVBVZHI-UHFFFAOYSA-N
CSID:133903, http://www.chemspider.com/Chemical-Structure.133903.html (accessed 20:18, Apr 26, 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) = 6.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.58 (Adapted Stein & Brown method) Melting Pt (deg C): 140.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-007 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.07828 log Kow used: 6.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055602 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 : 7.52E-007 atm-m3/mole Group Method: 1.94E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.229E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.71 (KowWin est) Log Kaw used: -4.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8714 Biowin2 (Non-Linear Model) : 0.8912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9001 (weeks ) Biowin4 (Primary Survey Model) : 3.7709 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5505 Biowin6 (MITI Non-Linear Model): 0.6110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9020 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): 0.00135 Pa (1.01E-005 mm Hg) Log Koa (Koawin est ): 11.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00223 Octanol/air (Koa) model: 0.0409 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0745 Mackay model : 0.151 Octanol/air (Koa) model: 0.766 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.0929 E-12 cm3/molecule-sec Half-Life = 0.532 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.193E+004 Log Koc: 4.077 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 = 1.750 (BCF = 56.23) log Kow used: 6.71 (estimated) Volatilization from Water: Henry LC: 1.94E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5019 hours (209.1 days) Half-Life from Model Lake : 5.49E+004 hours (2287 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.89 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 0.338 12.8 1000 Water 4.44 360 1000 Soil 32.8 720 1000 Sediment 62.5 3.24e+003 0 Persistence Time: 1.24e+003 hr
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