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CAS Num: 001302-78-9
SMILES : O(N(=O)=O)CCN(CCO(N(=O)=O))CCO(N(=O)=O)
CHEM : Bentonite
MOL FOR: C6 H12 N4 O9
MOL WT : 284.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 344.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.73E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00364 (Modified Grain method)
MP (exp database): 108 deg C
Subcooled liquid VP: 0.000178 mm Hg (25 deg C, Mod-Grain method)
: 0.0238 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.238e+004
log Kow used: 1.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3900.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-012 atm-m3/mole (1.69E-007 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.246E-010 atm-m3/mole (8.355E-005 Pa-m3/mole)
VP: 2.73E-005 mm Hg (source: MPBPVP)
WS: 1.24E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.28 (KowWin est)
Log Kaw used: -10.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.446
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4070
Biowin2 (Non-Linear Model) : 0.0373
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3164 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1497 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0784
Biowin6 (MITI Non-Linear Model): 0.0191
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0828
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): 0.0237 Pa (0.000178 mm Hg)
Log Koa (Koawin est ): 11.446
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000126
Octanol/air (Koa) model: 0.0685
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00454
Mackay model : 0.01
Octanol/air (Koa) model: 0.846
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.4296 E-12 cm3/molecule-sec
Half-Life = 1.664 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.963 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00728 (Junge-Pankow, Mackay avg)
0.846 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 307.5 L/kg (MCI method)
Log Koc: 2.488 (MCI method)
Koc : 36.96 L/kg (Kow method)
Log Koc: 1.568 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.514 (BCF = 3.264 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5092 days (HL = 0.003096 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.107 (BCF = 1.281)
Log BAF Arnot-Gobas method (upper trophic) = 0.107 (BAF = 1.281)
log Kow used: 1.28 (estimated)
Volatilization from Water:
Henry LC: 1.67E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.91E+008 hours (2.463E+007 days)
Half-Life from Model Lake : 6.447E+009 hours (2.686E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 1.31e-005 39.9 1000
Water 13.4 900 1000
Soil 86.4 1.8e+003 1000
Sediment 0.232 8.1e+003 0
Persistence Time: 1.76e+003 hr