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1-Phenyl-1,1-ethanediol
CC(c1ccccc1)(O)O
InChI=1S/C8H10O2/c1-8(9,10)7-5-3-2-4-6-7/h2-6,9-10H,1H3
ACOQMXNUWAWHQN-UHFFFAOYSA-N
CSID:11265521, http://www.chemspider.com/Chemical-Structure.11265521.html (accessed 18:15, May 3, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 246.08 (Adapted Stein & Brown method) Melting Pt (deg C): 43.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0017 (Modified Grain method) Subcooled liquid VP: 0.00251 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): 1663 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99982 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.858E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -6.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6259 Biowin2 (Non-Linear Model) : 0.7545 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7037 (weeks-months) Biowin4 (Primary Survey Model) : 3.4998 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4102 Biowin6 (MITI Non-Linear Model): 0.3908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1633 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): 0.335 Pa (0.00251 mm Hg) Log Koa (Koawin est ): 8.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E-006 Octanol/air (Koa) model: 5.66E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000324 Mackay model : 0.000717 Octanol/air (Koa) model: 0.00451 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0926 E-12 cm3/molecule-sec Half-Life = 2.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.204 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00052 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.841 (BCF = 6.94) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 1.06E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.493E+004 hours (2705 days) Half-Life from Model Lake : 7.084E+005 hours (2.952E+004 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.0965 50.4 1000 Water 23.5 900 1000 Soil 76.3 1.8e+003 1000 Sediment 0.0906 8.1e+003 0 Persistence Time: 1.37e+003 hr
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