Try beta.chemspider
Bis(1,3-dichloro-2-propanyl) 2,3-dichloropropyl phosphate
C(C(CCl)Cl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl
InChI=1S/C9H15Cl6O4P/c10-1-7(15)6-17-20(16,18-8(2-11)3-12)19-9(4-13)5-14/h7-9H,1-6H2
PLUXGFREPRMQHY-UHFFFAOYSA-N
CSID:45525, http://www.chemspider.com/Chemical-Structure.45525.html (accessed 04:56, Jun 1, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.40 (Adapted Stein & Brown method) Melting Pt (deg C): 87.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-007 (Modified Grain method) Subcooled liquid VP: 4.29E-007 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): 1.505 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.031E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -6.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1880 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3616 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0877 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2641 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9335 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): 5.72E-005 Pa (4.29E-007 mm Hg) Log Koa (Koawin est ): 10.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0524 Octanol/air (Koa) model: 0.0103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.655 Mackay model : 0.808 Octanol/air (Koa) model: 0.451 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.4017 E-12 cm3/molecule-sec Half-Life = 0.551 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8802 Log Koc: 3.945 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 = 1.329 (BCF = 21.35) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 2.61E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.657E+005 hours (1.94E+004 days) Half-Life from Model Lake : 5.08E+006 hours (2.117E+005 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.0117 13.2 1000 Water 4.76 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.787 3.89e+004 0 Persistence Time: 7.21e+003 hr
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