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CAS Number: 6419-19-8

SMILES : O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O

CHEM : Phosphonic acid, nitrilotris(methylene) tris-

MOL FOR: C3 H12 N1 O9 P3

MOL WT : 299.05

------------------------------ 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) = -5.45

Log Kow (Exper. database match) = -3.53

Exper. Ref: GLEDHILL,WE & FEIJTEL,TCJ (1992)

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): 2.06E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.74E-009 (Modified Grain method)

MP (exp database): 90.3 deg C

BP (exp database): 480 deg C

VP (exp database): 6.86E-12 mm Hg (9.15E-010 Pa) at 20 deg C

Subcooled liquid VP: 3.03E-011 mm Hg (20 deg C, exp database VP )

: 4.05E-009 Pa (20 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -3.53 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)

Exper. Ref: GLEDHILL,WE & FEIJTEL,TCJ (1992)

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 : 1.65E-034 atm-m3/mole (1.68E-029 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: 8.106E-018 atm-m3/mole (8.213E-013 Pa-m3/mole)

VP: 2.06E-011 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: -3.53 (exp database)

Log Kaw used: -32.171 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 28.641

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3999

Biowin2 (Non-Linear Model) : 0.0305

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2835 (weeks-months)

Biowin4 (Primary Survey Model) : 3.1283 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1141

Biowin6 (MITI Non-Linear Model): 0.0035

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): 4.04E-009 Pa (3.03E-011 mm Hg)

Log Koa (Koawin est ): 28.641

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 743

Octanol/air (Koa) model: 1.07E+016

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 = 92.8986 E-12 cm3/molecule-sec

Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.382 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 : 101.1 L/kg (MCI method)

Log Koc: 2.005 (MCI method)

Koc : 0.1025 L/kg (Kow method)

Log Koc: -0.989 (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) = -4.0992 days (HL = 7.958e-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: -3.53 (expkow database)

Volatilization from Water:

Henry LC: 1.65E-034 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.136E+030 hours (2.557E+029 days)

Half-Life from Model Lake : 6.694E+031 hours (2.789E+030 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 1.39e-023 2.76 1000

Water 17.2 900 1000

Soil 82.7 1.8e+003 1000

Sediment 0.116 8.1e+003 0

Persistence Time: 1.61e+003 hr

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