4-Butoxyphenol
CCCCOc1ccc(cc1)O
InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3
MBGGFXOXUIDRJD-UHFFFAOYSA-N
CSID:28973, http://www.chemspider.com/Chemical-Structure.28973.html (accessed 20:51, 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) = 3.07 Log Kow (Exper. database match) = 2.90 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 265.52 (Adapted Stein & Brown method) Melting Pt (deg C): 57.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00195 (Modified Grain method) MP (exp database): 65.5 deg C Subcooled liquid VP: 0.00467 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): 812.8 log Kow used: 2.90 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 933.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.76E-008 atm-m3/mole Group Method: 1.44E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.247E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (exp database) Log Kaw used: -5.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0246 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1284 (weeks ) Biowin4 (Primary Survey Model) : 3.9938 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6586 Biowin6 (MITI Non-Linear Model): 0.7903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3938 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): 0.623 Pa (0.00467 mm Hg) Log Koa (Koawin est ): 8.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.82E-006 Octanol/air (Koa) model: 6.15E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000174 Mackay model : 0.000385 Octanol/air (Koa) model: 0.0049 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.3131 E-12 cm3/molecule-sec Half-Life = 0.259 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.107 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00028 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1197 Log Koc: 3.078 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 = 1.533 (BCF = 34.12) log Kow used: 2.90 (expkow database) Volatilization from Water: Henry LC: 1.44E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 525.5 hours (21.9 days) Half-Life from Model Lake : 5841 hours (243.4 days) Removal In Wastewater Treatment: Total removal: 5.00 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.80 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.592 6.21 1000 Water 25.5 360 1000 Soil 73.5 720 1000 Sediment 0.355 3.24e+003 0 Persistence Time: 460 hr
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