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(4,5-Difluoro-2-methoxyphenyl)methanol
COc1cc(c(cc1CO)F)F
InChI=1S/C8H8F2O2/c1-12-8-3-7(10)6(9)2-5(8)4-11/h2-3,11H,4H2,1H3
IRMOMFYKRNGTIW-UHFFFAOYSA-N
CSID:16499522, http://www.chemspider.com/Chemical-Structure.16499522.html (accessed 20:43, Jul 6, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.53 (Adapted Stein & Brown method) Melting Pt (deg C): 39.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00572 (Modified Grain method) Subcooled liquid VP: 0.00772 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): 8898 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-008 atm-m3/mole Group Method: 3.01E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.473E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -6.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6647 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1023 (months ) Biowin4 (Primary Survey Model) : 3.8300 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5463 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8691 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): 1.03 Pa (0.00772 mm Hg) Log Koa (Koawin est ): 7.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E-006 Octanol/air (Koa) model: 1.24E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000105 Mackay model : 0.000233 Octanol/air (Koa) model: 0.000995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3155 E-12 cm3/molecule-sec Half-Life = 0.698 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.380 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000169 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.48 Log Koc: 1.484 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 = -0.151 (BCF = 0.7064) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 3.01E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2568 hours (107 days) Half-Life from Model Lake : 2.813E+004 hours (1172 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.656 16.8 1000 Water 39.8 1.44e+003 1000 Soil 59.4 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 935 hr
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