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CAS Number: 3794-83-0
SMILES : O([Na])P(O([Na]))OC(O)COP(O([Na]))O([Na])
CHEM : Phosphonic acid, (1-hydroxyethylidene)bis-, tetrasodium salt
MOL FOR: C2 H4 O7 P2 Na4
MOL WT : 293.96
------------------------------ 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) = -12.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 514.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.79E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 7.72E-011 (Modified Grain method)
Subcooled liquid VP: 6.86E-011 mm Hg (25 deg C, Mod-Grain method)
: 9.15E-009 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: -12.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9062.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.32E-024 atm-m3/mole (7.42E-019 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: 2.240E-019 atm-m3/mole (2.269E-014 Pa-m3/mole)
VP: 5.79E-013 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: -12.28 (KowWin est)
Log Kaw used: -21.524 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.244
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8082
Biowin2 (Non-Linear Model) : 0.7687
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9038 (weeks )
Biowin4 (Primary Survey Model) : 3.6799 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2591
Biowin6 (MITI Non-Linear Model): 0.1102
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8290
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): 9.15E-009 Pa (6.86E-011 mm Hg)
Log Koa (Koawin est ): 9.244
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 328
Octanol/air (Koa) model: 0.000431
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.0333
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 194.9007 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.659 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.0333 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.19 L/kg (MCI method)
Log Koc: 1.899 (MCI method)
Koc : 5.263E-007 L/kg (Kow method)
Log Koc: -6.279 (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) = -2.7737 days (HL = 0.001684 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8959)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8959)
log Kow used: -0.83 (estimated)
Volatilization from Water:
Henry LC: 7.32E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.371E+020 hours (5.714E+018 days)
Half-Life from Model Lake : 1.496E+021 hours (6.233E+019 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 2.53e-012 1.32 1000
Water 20.1 360 1000
Soil 79.8 720 1000
Sediment 0.101 3.24e+003 0
Persistence Time: 737 hr