4-(4-Hydroxybenzyl)-2-(hydroxymethyl)phenol
c1cc(ccc1Cc2ccc(c(c2)CO)O)O
InChI=1S/C14H14O3/c15-9-12-8-11(3-6-14(12)17)7-10-1-4-13(16)5-2-10/h1-6,8,15-17H,7,9H2
MYCKBSDWUZPDGU-UHFFFAOYSA-N
CSID:134271, http://www.chemspider.com/Chemical-Structure.134271.html (accessed 12:41, Apr 19, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.98 (Adapted Stein & Brown method) Melting Pt (deg C): 163.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-009 (Modified Grain method) Subcooled liquid VP: 1.15E-007 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): 5577 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12385 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-016 atm-m3/mole Group Method: 1.25E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.336E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -14.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0829 Biowin2 (Non-Linear Model) : 0.9627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8882 (weeks ) Biowin4 (Primary Survey Model) : 3.6558 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2628 Biowin6 (MITI Non-Linear Model): 0.1752 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3332 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): 1.53E-005 Pa (1.15E-007 mm Hg) Log Koa (Koawin est ): 16.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.196 Octanol/air (Koa) model: 3.94E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.876 Mackay model : 0.94 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.6937 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.355 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2862 Log Koc: 3.457 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 = 0.296 (BCF = 1.977) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.25E-017 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.108E+013 hours (2.961E+012 days) Half-Life from Model Lake : 7.754E+014 hours (3.231E+013 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 2.32e-009 2.71 1000 Water 21.4 360 1000 Soil 78.6 720 1000 Sediment 0.0887 3.24e+003 0 Persistence Time: 724 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight