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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