Oxydi-2,1-ethanediyl dinitrate
C(CO[N+](=O)[O-])OCCO[N+](=O)[O-]
InChI=1S/C4H8N2O7/c7-5(8)12-3-1-11-2-4-13-6(9)10/h1-4H2
LYAGTVMJGHTIDH-UHFFFAOYSA-N
CSID:55142, http://www.chemspider.com/Chemical-Structure.55142.html (accessed 00:30, Apr 19, 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) = 0.90 Log Kow (Exper. database match) = 0.98 Exper. Ref: Haag,WR et al (1991) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.64 (Adapted Stein & Brown method) Melting Pt (deg C): 29.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0293 (Mean VP of Antoine & Grain methods) MP (exp database): -11.3 deg C VP (exp database): 5.90E-03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6666 log Kow used: 0.98 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3900 mg/L (25 deg C) Exper. Ref: HAAG,WR ET AL. (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12560 mg/L Wat Sol (Exper. database match) = 3900.00 Exper. Ref: HAAG,WR ET AL. (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-008 atm-m3/mole Group Method: Incomplete Exper Database: 3.90E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.134E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (exp database) Log Kaw used: -4.797 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3068 Biowin2 (Non-Linear Model) : 0.0390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7571 (weeks ) Biowin4 (Primary Survey Model) : 3.5550 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3278 Biowin6 (MITI Non-Linear Model): 0.1787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6828 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): 0.787 Pa (0.0059 mm Hg) Log Koa (Koawin est ): 5.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81E-006 Octanol/air (Koa) model: 1.47E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000138 Mackay model : 0.000305 Octanol/air (Koa) model: 1.18E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2605 E-12 cm3/molecule-sec Half-Life = 3.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 39.366 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.95 Log Koc: 1.175 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 = 0.500 (BCF = 3.162) log Kow used: 0.98 (expkow database) Volatilization from Water: Henry LC: 3.9E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2104 hours (87.66 days) Half-Life from Model Lake : 2.307E+004 hours (961.2 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.22 78.7 1000 Water 39.9 360 1000 Soil 56.8 720 1000 Sediment 0.0797 3.24e+003 0 Persistence Time: 431 hr
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