2-Phenylethanol
c1ccc(cc1)CCO
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
WRMNZCZEMHIOCP-UHFFFAOYSA-N
CSID:5830, http://www.chemspider.com/Chemical-Structure.5830.html (accessed 07:47, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.57 Log Kow (Exper. database match) = 1.36 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 224.85 (Adapted Stein & Brown method) Melting Pt (deg C): 5.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0243 (Mean VP of Antoine & Grain methods) MP (exp database): -27 deg C BP (exp database): 218.2 deg C VP (exp database): 8.68E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.199e+004 log Kow used: 1.36 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.22e+004 mg/L (25 deg C) Exper. Ref: VALVANI, SC ET AL. (1981) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10603 mg/L Wat Sol (Exper. database match) = 22200.00 Exper. Ref: VALVANI, SC ET AL. (1981) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-007 atm-m3/mole Group Method: 1.02E-007 atm-m3/mole Exper Database: 2.56E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.776E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (exp database) Log Kaw used: -4.980 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0309 Biowin2 (Non-Linear Model) : 0.9916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0363 (weeks ) Biowin4 (Primary Survey Model) : 3.7373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5446 Biowin6 (MITI Non-Linear Model): 0.7127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6141 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): 11.6 Pa (0.0868 mm Hg) Log Koa (Koawin est ): 6.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59E-007 Octanol/air (Koa) model: 5.37E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.36E-006 Mackay model : 2.07E-005 Octanol/air (Koa) model: 4.3E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.1548 E-12 cm3/molecule-sec Half-Life = 1.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.5E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.89 Log Koc: 1.461 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 = -0.303 (BCF = 0.498) log Kow used: 1.36 (expkow database) Volatilization from Water: Henry LC: 2.56E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2529 hours (105.4 days) Half-Life from Model Lake : 2.768E+004 hours (1153 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.7 25.3 1000 Water 37.1 360 1000 Soil 61.1 720 1000 Sediment 0.0826 3.24e+003 0 Persistence Time: 433 hr
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