Try beta.chemspider
6-Chloro-8-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
c1c(cc(c2c1OCCCO2)Cl)CCl
InChI=1S/C10H10Cl2O2/c11-6-7-4-8(12)10-9(5-7)13-2-1-3-14-10/h4-5H,1-3,6H2
LNFCBUZYKZEFBB-UHFFFAOYSA-N
CSID:4143777, http://www.chemspider.com/Chemical-Structure.4143777.html (accessed 00:22, May 13, 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): 309.42 (Adapted Stein & Brown method) Melting Pt (deg C): 85.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000314 (Modified Grain method) Subcooled liquid VP: 0.00118 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): 240.4 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3757.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.88E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.006E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -2.394 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2809 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3204 (weeks-months) Biowin4 (Primary Survey Model) : 3.2907 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1448 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1888 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): 0.157 Pa (0.00118 mm Hg) Log Koa (Koawin est ): 4.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E-005 Octanol/air (Koa) model: 1.67E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000688 Mackay model : 0.00152 Octanol/air (Koa) model: 1.34E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.1271 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.936 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.053250 E-17 cm3/molecule-sec Half-Life = 0.375 Days (at 7E11 mol/cm3) Half-Life = 9.008 Hrs Fraction sorbed to airborne particulates (phi): 0.00111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.49 Log Koc: 1.498 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 = 1.180 (BCF = 15.15) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 9.88E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.61 hours Half-Life from Model Lake : 243.7 hours (10.15 days) Removal In Wastewater Treatment: Total removal: 7.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 percent Total to Air: 4.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.165 1.55 1000 Water 21.9 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 693 hr
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