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CAS Number: 150-38-9
SMILES : OC(=O)CN(CCN(CC(=O)(O([Na])))CC(=O)(O([Na])))CC(=O)(O([Na]))
CHEM : Edetate trisodium
MOL FOR: C10 H13 N2 O8 Na3
MOL WT : 358.19
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -13.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 692.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 335.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.81E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.04E-014 (Modified Grain method)
Subcooled liquid VP: 2.58E-013 mm Hg (25 deg C, Mod-Grain method)
: 3.44E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -13.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-023 atm-m3/mole (1.20E-018 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: 3.681E-023 atm-m3/mole (3.730E-018 Pa-m3/mole)
VP: 7.81E-017 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -13.15 (KowWin est)
Log Kaw used: -21.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.167
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4887
Biowin2 (Non-Linear Model) : 0.0468
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5022 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3924 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6942
Biowin6 (MITI Non-Linear Model): 0.3834
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4106
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.44E-011 Pa (2.58E-013 mm Hg)
Log Koa (Koawin est ): 8.167
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.72E+004
Octanol/air (Koa) model: 3.61E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.00288
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 168.4809 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.762 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.00288 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 312.7 L/kg (MCI method)
Log Koc: 2.495 (MCI method)
Koc : 5.641E-008 L/kg (Kow method)
Log Koc: -7.249 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.6815 days (HL = 2.082e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -3.86 (estimated)
Volatilization from Water:
Henry LC: 1.18E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.39E+019 hours (3.913E+018 days)
Half-Life from Model Lake : 1.024E+021 hours (4.268E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 3.45e-009 1.52 1000
Water 18.9 208 1000
Soil 80.9 416 1000
Sediment 0.198 1.87e+003 0
Persistence Time: 461 hr