6-Oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-3-yl sulfamate
c1cc2c(cc1OS(=O)(=O)N)oc(=O)c3c2CCCCC3
InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
DSLPMJSGSBLWRE-UHFFFAOYSA-N
CSID:4449897, http://www.chemspider.com/Chemical-Structure.4449897.html (accessed 21:07, 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) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.23 (Adapted Stein & Brown method) Melting Pt (deg C): 204.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.77E-010 (Modified Grain method) Subcooled liquid VP: 7.7E-008 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): 1170 log Kow used: 1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96519 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.14E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.399E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -5.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7745 Biowin2 (Non-Linear Model) : 0.9368 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6558 (weeks-months) Biowin4 (Primary Survey Model) : 3.6304 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2528 Biowin6 (MITI Non-Linear Model): 0.0636 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1873 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): 1.03E-005 Pa (7.7E-008 mm Hg) Log Koa (Koawin est ): 6.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.292 Octanol/air (Koa) model: 8.87E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.913 Mackay model : 0.959 Octanol/air (Koa) model: 7.1E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.0421 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.586 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 35.032501 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 47.106 Min Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3033 Log Koc: 3.482 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 = 0.171 (BCF = 1.484) log Kow used: 1.13 (estimated) Volatilization from Water: Henry LC: 9.14E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.127E+004 hours (469.5 days) Half-Life from Model Lake : 1.231E+005 hours (5128 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.038 0.47 1000 Water 47.4 900 1000 Soil 52.5 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 623 hr
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