2-Chloro-3-[(2-chloro-2-propen-1-yl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
C=C(COc1cc2c(cc1Cl)c3c(c(=O)o2)CCCC3)Cl
InChI=1S/C16H14Cl2O3/c1-9(17)8-20-15-7-14-12(6-13(15)18)10-4-2-3-5-11(10)16(19)21-14/h6-7H,1-5,8H2
HXJAMXJFXSPGNE-UHFFFAOYSA-N
CSID:705370, http://www.chemspider.com/Chemical-Structure.705370.html (accessed 21:26, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.88 (Adapted Stein & Brown method) Melting Pt (deg C): 162.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-008 (Modified Grain method) Subcooled liquid VP: 1.73E-006 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): 0.317 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15703 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.138E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -4.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6050 Biowin2 (Non-Linear Model) : 0.7007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1828 (months ) Biowin4 (Primary Survey Model) : 3.4187 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4481 Biowin6 (MITI Non-Linear Model): 0.0929 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0229 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): 0.000231 Pa (1.73E-006 mm Hg) Log Koa (Koawin est ): 9.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.013 Octanol/air (Koa) model: 0.00173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.32 Mackay model : 0.51 Octanol/air (Koa) model: 0.122 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.7029 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.932 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.862671 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6958 Log Koc: 3.842 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 = 3.303 (BCF = 2009) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 5.49E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1925 hours (80.21 days) Half-Life from Model Lake : 2.115E+004 hours (881.3 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.39 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 0.000507 0.0255 1000 Water 7.53 1.44e+003 1000 Soil 57.2 2.88e+003 1000 Sediment 35.3 1.3e+004 0 Persistence Time: 2.42e+003 hr
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