(4-Ethoxyphenyl)[3-(4-fluoro-3-phenoxyphenyl)propyl]dimethylsilane
CCOc1ccc(cc1)[Si](C)(C)CCCc2ccc(c(c2)Oc3ccccc3)F
InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3
HPYNBECUCCGGPA-UHFFFAOYSA-N
CSID:83448, http://www.chemspider.com/Chemical-Structure.83448.html (accessed 17:25, Mar 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.99 Log Kow (Exper. database match) = 8.20 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.19 (Adapted Stein & Brown method) Melting Pt (deg C): 176.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-007 (Modified Grain method) MP (exp database): < 25 deg C VP (exp database): 1.88E-08 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0002691 log Kow used: 8.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.001 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00013722 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-006 atm-m3/mole Group Method: Incomplete Exper Database: 1.01E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.513E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.20 (exp database) Log Kaw used: -3.384 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1896 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7202 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3623 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0968 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0174 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): 2.51E-006 Pa (1.88E-008 mm Hg) Log Koa (Koawin est ): 11.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2 Octanol/air (Koa) model: 0.0942 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 0.883 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.6564 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.237 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.864E+006 Log Koc: 6.768 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 = 3.166 (BCF = 1466) log Kow used: 8.20 (expkow database) Volatilization from Water: Henry LC: 1.01E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 119.2 hours (4.968 days) Half-Life from Model Lake : 1470 hours (61.26 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0259 6.47 1000 Water 0.754 4.32e+003 1000 Soil 39.5 8.64e+003 1000 Sediment 59.7 3.89e+004 0 Persistence Time: 1.07e+004 hr
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