3-[2-Hydroxy-3-(4-nonylphenoxy)propoxy]-1,2-propanediol
CCCCCCCCCc1ccc(cc1)OCC(COCC(CO)O)O
InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-18-10-12-21(13-11-18)26-17-20(24)16-25-15-19(23)14-22/h10-13,19-20,22-24H,2-9,14-17H2,1H3
NPQZNYMAMRLSCW-UHFFFAOYSA-N
CSID:2285864, http://www.chemspider.com/Chemical-Structure.2285864.html (accessed 06:28, Apr 20, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.53 (Adapted Stein & Brown method) Melting Pt (deg C): 197.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-013 (Modified Grain method) Subcooled liquid VP: 3.16E-011 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): 1.786 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-012 atm-m3/mole Group Method: 1.94E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.309E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -9.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9959 Biowin2 (Non-Linear Model) : 0.9144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0214 (weeks ) Biowin4 (Primary Survey Model) : 3.9723 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7157 Biowin6 (MITI Non-Linear Model): 0.7341 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2085 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): 4.21E-009 Pa (3.16E-011 mm Hg) Log Koa (Koawin est ): 13.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 712 Octanol/air (Koa) model: 10.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.8898 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.648 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 253.7 Log Koc: 2.404 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 = 0.741 (BCF = 5.504) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 6.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.864E+008 hours (7.766E+006 days) Half-Life from Model Lake : 2.033E+009 hours (8.472E+007 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.243 3.3 1000 Water 21.9 360 1000 Soil 75 720 1000 Sediment 2.85 3.24e+003 0 Persistence Time: 525 hr
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