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3-(Dihexylamino)phenol
Oc1cccc(c1)N(CCCCCC)CCCCCC
InChI=1S/C18H31NO/c1-3-5-7-9-14-19(15-10-8-6-4-2)17-12-11-13-18(20)16-17/h11-13,16,20H,3-10,14-15H2,1-2H3
SEHVPZNDRDSGGQ-UHFFFAOYSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.85 (Adapted Stein & Brown method) Melting Pt (deg C): 125.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.62E-007 (Modified Grain method) Subcooled liquid VP: 9.57E-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): 0.07612 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.614E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -5.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7429 Biowin2 (Non-Linear Model) : 0.8088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9843 (weeks ) Biowin4 (Primary Survey Model) : 3.7373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3940 Biowin6 (MITI Non-Linear Model): 0.2648 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0745 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): 0.00128 Pa (9.57E-006 mm Hg) Log Koa (Koawin est ): 11.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00235 Octanol/air (Koa) model: 0.0703 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0783 Mackay model : 0.158 Octanol/air (Koa) model: 0.849 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.6185 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.241E+004 Log Koc: 4.795 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 = 2.613 (BCF = 410) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 1.52E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6418 hours (267.4 days) Half-Life from Model Lake : 7.015E+004 hours (2923 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.0483 1.1 1000 Water 6.08 360 1000 Soil 33.8 720 1000 Sediment 60.1 3.24e+003 0 Persistence Time: 1.05e+003 hr
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