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[(2-Propyn-1-yloxy)methyl]benzene
C#CCOCC1=CC=CC=C1
InChI=1S/C10H10O/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7H,8-9H2
PAQVEXAFKDWGOT-UHFFFAOYSA-N
CSID:5292725, http://www.chemspider.com/Chemical-Structure.5292725.html (accessed 08:39, Nov 28, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.14 (Adapted Stein & Brown method) Melting Pt (deg C): 19.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.144 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1589 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 675.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.743E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -3.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4587 Biowin2 (Non-Linear Model) : 0.3324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8894 (weeks ) Biowin4 (Primary Survey Model) : 3.6320 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3135 Biowin6 (MITI Non-Linear Model): 0.2898 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3385 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): 17.9 Pa (0.134 mm Hg) Log Koa (Koawin est ): 5.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E-007 Octanol/air (Koa) model: 3.86E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.06E-006 Mackay model : 1.34E-005 Octanol/air (Koa) model: 3.09E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.2399 E-12 cm3/molecule-sec Half-Life = 0.460 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.523 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 9.75E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 176.8 Log Koc: 2.247 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 = 0.829 (BCF = 6.742) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 1.52E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 47.81 hours (1.992 days) Half-Life from Model Lake : 622.9 hours (25.95 days) Removal In Wastewater Treatment: Total removal: 3.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.13 percent Total to Air: 0.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.28 11 1000 Water 31.7 360 1000 Soil 66.9 720 1000 Sediment 0.111 3.24e+003 0 Persistence Time: 400 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.14 (Adapted Stein & Brown method) Melting Pt (deg C): 19.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.144 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1589 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 675.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.743E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -3.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4587 Biowin2 (Non-Linear Model) : 0.3324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8894 (weeks ) Biowin4 (Primary Survey Model) : 3.6320 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3135 Biowin6 (MITI Non-Linear Model): 0.2898 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3385 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): 17.9 Pa (0.134 mm Hg) Log Koa (Koawin est ): 5.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E-007 Octanol/air (Koa) model: 3.86E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.06E-006 Mackay model : 1.34E-005 Octanol/air (Koa) model: 3.09E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.2399 E-12 cm3/molecule-sec Half-Life = 0.460 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.523 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 9.75E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 176.8 Log Koc: 2.247 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 = 0.829 (BCF = 6.742) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 1.52E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 47.81 hours (1.992 days) Half-Life from Model Lake : 622.9 hours (25.95 days) Removal In Wastewater Treatment: Total removal: 3.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.13 percent Total to Air: 0.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.28 11 1000 Water 31.7 360 1000 Soil 66.9 720 1000 Sediment 0.111 3.24e+003 0 Persistence Time: 400 hr
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