2-Methyl-1-phenyl-2-propanol
CC(C)(Cc1ccccc1)O
InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
RIWRBSMFKVOJMN-UHFFFAOYSA-N
CSID:7250, http://www.chemspider.com/Chemical-Structure.7250.html (accessed 09:31, Apr 16, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 228.78 (Adapted Stein & Brown method) Melting Pt (deg C): 19.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0296 (Mean VP of Antoine & Grain methods) MP (exp database): 24 deg C BP (exp database): 215 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2029 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2706.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-007 atm-m3/mole Group Method: 2.18E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.884E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -4.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6749 Biowin2 (Non-Linear Model) : 0.8218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6022 (weeks-months) Biowin4 (Primary Survey Model) : 3.4139 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3191 Biowin6 (MITI Non-Linear Model): 0.2896 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0380 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): 3.59 Pa (0.0269 mm Hg) Log Koa (Koawin est ): 7.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E-007 Octanol/air (Koa) model: 3.25E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.02E-005 Mackay model : 6.69E-005 Octanol/air (Koa) model: 0.00026 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.5679 E-12 cm3/molecule-sec Half-Life = 1.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.415 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.86E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 63.74 Log Koc: 1.804 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 = 1.177 (BCF = 15.03) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 2.18E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3293 hours (137.2 days) Half-Life from Model Lake : 3.603E+004 hours (1501 days) Removal In Wastewater Treatment: Total removal: 2.95 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 0.651 26.8 1000 Water 21.4 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.157 8.1e+003 0 Persistence Time: 1.1e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 228.78 (Adapted Stein & Brown method) Melting Pt (deg C): 19.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0296 (Mean VP of Antoine & Grain methods) MP (exp database): 24 deg C BP (exp database): 215 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2029 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2706.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-007 atm-m3/mole Group Method: 2.18E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.884E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -4.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6749 Biowin2 (Non-Linear Model) : 0.8218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6022 (weeks-months) Biowin4 (Primary Survey Model) : 3.4139 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3191 Biowin6 (MITI Non-Linear Model): 0.2896 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0380 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): 3.59 Pa (0.0269 mm Hg) Log Koa (Koawin est ): 7.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E-007 Octanol/air (Koa) model: 3.25E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.02E-005 Mackay model : 6.69E-005 Octanol/air (Koa) model: 0.00026 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.5679 E-12 cm3/molecule-sec Half-Life = 1.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.415 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.86E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 63.74 Log Koc: 1.804 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 = 1.177 (BCF = 15.03) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 2.18E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3293 hours (137.2 days) Half-Life from Model Lake : 3.603E+004 hours (1501 days) Removal In Wastewater Treatment: Total removal: 2.95 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 0.651 26.8 1000 Water 21.4 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.157 8.1e+003 0 Persistence Time: 1.1e+003 hr
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