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CAS Number: 2235-43-0
SMILES : O([Na])P(=O)(OCN(COP(=O)(O([Na]))O([Na]))COP(=O)(O([Na]))O)O([Na])
CHEM : (NITRILOTRIS(METHYLENE))TRISPHOSPHONIC ACID, PE*
MOL FOR: C3 H7 N1 O12 P3 Na5
MOL WT : 456.96
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -13.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.38E-008 (Modified Grain method)
Subcooled liquid VP: 7.58E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.01E-007 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: -13.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.07E-032 atm-m3/mole (1.08E-027 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: 1.070E-016 atm-m3/mole (1.084E-011 Pa-m3/mole)
VP: 1.78E-010 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: -13.51 (KowWin est)
Log Kaw used: -30.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.849
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3771
Biowin2 (Non-Linear Model) : 0.0156
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1774 (months )
Biowin4 (Primary Survey Model) : 3.0590 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2569
Biowin6 (MITI Non-Linear Model): 0.0009
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1608
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): 1.01E-007 Pa (7.58E-010 mm Hg)
Log Koa (Koawin est ): 16.849
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 29.7
Octanol/air (Koa) model: 1.73E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 600.3413 E-12 cm3/molecule-sec
Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.828 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 612.1 L/kg (MCI method)
Log Koc: 2.787 (MCI method)
Koc : 3.092E-007 L/kg (Kow method)
Log Koc: -6.510 (Kow method)
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) = -4.3265 days (HL = 4.715e-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: -2.95 (estimated)
Volatilization from Water:
Henry LC: 1.07E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.17E+029 hours (4.874E+027 days)
Half-Life from Model Lake : 1.276E+030 hours (5.317E+028 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 6.09e-023 0.428 1000
Water 10 1.44e+003 1000
Soil 89.6 2.88e+003 1000
Sediment 0.381 1.3e+004 0
Persistence Time: 2.75e+003 hr