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CAS Num: 003458-72-8
SMILES : O=C(CC(CC(=O)ON(H)(H)(H)H)(O)C(=O)ON(H)(H)(H)H)ON(H)(H)(H)H
CHEM : 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triammonium salt
MOL FOR: C6 H17 N3 O7
MOL WT : 243.22
------------------------------ 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) = -1.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 748.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 328.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.27E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.24E-019 (Modified Grain method)
Subcooled liquid VP: 2.52E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.36E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.255e+005
log Kow used: -1.43 (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:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.24E-031 atm-m3/mole (9.37E-026 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: 6.972E-028 atm-m3/mole (7.065E-023 Pa-m3/mole)
VP: 9.27E-022 mm Hg (source: MPBPVP)
WS: 4.26E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.43 (KowWin est)
Log Kaw used: -28.423 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.993
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4478
Biowin2 (Non-Linear Model) : 0.1026
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4496 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3434 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1458
Biowin6 (MITI Non-Linear Model): 0.0482
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1161
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): 3.36E-016 Pa (2.52E-018 mm Hg)
Log Koa (Koawin est ): 26.993
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.93E+009
Octanol/air (Koa) model: 2.42E+014
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 = 2.3405 E-12 cm3/molecule-sec
Half-Life = 4.570 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 54.839 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 : 0.1837 L/kg (Kow method)
Log Koc: -0.736 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.482E-001 L/mol-sec
Kb Half-Life at pH 8: 14.632 days
Kb Half-Life at pH 7: 146.321 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) = -2.8490 days (HL = 0.001416 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)
log Kow used: -1.43 (estimated)
Volatilization from Water:
Henry LC: 9.24E-031 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.882E+026 hours (4.117E+025 days)
Half-Life from Model Lake : 1.078E+028 hours (4.492E+026 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 1.06e-011 110 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr