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- Double-bond stereo
Methyl (2E)-2,3-diiodoacrylate
COC(=O)/C(=C\I)/I
InChI=1S/C4H4I2O2/c1-8-4(7)3(6)2-5/h2H,1H3/b3-2+
ZEHGUJPMLWYJLE-NSCUHMNNSA-N
CSID:4482995, http://www.chemspider.com/Chemical-Structure.4482995.html (accessed 07:39, Apr 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.18 (Adapted Stein & Brown method) Melting Pt (deg C): 23.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00819 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 92.73 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.927E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -4.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7609 Biowin2 (Non-Linear Model) : 0.9081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5927 (weeks-months) Biowin4 (Primary Survey Model) : 3.5892 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0573 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8548 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): 1.13 Pa (0.00844 mm Hg) Log Koa (Koawin est ): 6.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E-006 Octanol/air (Koa) model: 6.82E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.63E-005 Mackay model : 0.000213 Octanol/air (Koa) model: 5.46E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.2737 E-12 cm3/molecule-sec Half-Life = 4.704 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 56.452 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003430 E-17 cm3/molecule-sec Half-Life = 334.110 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.59 Log Koc: 1.292 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.011 (BCF = 10.26) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 1.46E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 739 hours (30.79 days) Half-Life from Model Lake : 8216 hours (342.3 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.05 111 1000 Water 25.9 900 1000 Soil 71.9 1.8e+003 1000 Sediment 0.134 8.1e+003 0 Persistence Time: 937 hr
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