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CAS Num: 003012-65-5
SMILES : OC(=O)C(O)(CC(=O)(ON(H)(H)(H)H))CC(=O)(ON(H)(H)(H)H)
CHEM : 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, diammonium salt
MOL FOR: C6 H14 N2 O7
MOL WT : 226.19
------------------------------ 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) = -2.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 629.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 272.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 4.42E-015 (Modified Grain method)
Subcooled liquid VP: 1.78E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.37E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.84 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.92E-028 atm-m3/mole (1.95E-023 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: 9.851E-024 atm-m3/mole (9.982E-019 Pa-m3/mole)
VP: 3.31E-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: -2.84 (KowWin est)
Log Kaw used: -26.105 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.265
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5286
Biowin2 (Non-Linear Model) : 0.2170
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8518 (weeks )
Biowin4 (Primary Survey Model) : 3.7535 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3776
Biowin6 (MITI Non-Linear Model): 0.2048
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3029
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): 2.37E-012 Pa (1.78E-014 mm Hg)
Log Koa (Koawin est ): 23.265
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E+006
Octanol/air (Koa) model: 4.52E+010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.8605 E-12 cm3/molecule-sec
Half-Life = 3.739 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 44.870 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.005186 L/kg (Kow method)
Log Koc: -2.285 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.108E-001 L/mol-sec
Kb Half-Life at pH 8: 25.808 days
Kb Half-Life at pH 7: 258.079 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8592 days (HL = 0.001383 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: -2.84 (estimated)
Volatilization from Water:
Henry LC: 1.92E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.586E+024 hours (1.911E+023 days)
Half-Life from Model Lake : 5.003E+025 hours (2.085E+024 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 3.93e-013 89.7 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr