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CAS Number: 3387-36-8
SMILES : C1=CN(C(=O)NC1(=O))C2C(C(C(O2)COP(=O)(O([Na]))O([Na]))O)O
CHEM :
MOL FOR: C9 H11 N2 O9 P1 Na2
MOL WT : 368.15
------------------------------ 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) = -7.19
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): 6.06E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 8.07E-009 (Modified Grain method)
Subcooled liquid VP: 2.58E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.44E-008 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: -7.19 (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:
Carbonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.57E-028 atm-m3/mole (2.60E-023 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: 2.936E-017 atm-m3/mole (2.974E-012 Pa-m3/mole)
VP: 6.06E-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: -7.19 (KowWin est)
Log Kaw used: -25.979 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.789
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5633
Biowin2 (Non-Linear Model) : 0.0579
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7940 (weeks )
Biowin4 (Primary Survey Model) : 3.6292 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1830
Biowin6 (MITI Non-Linear Model): 0.0069
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8811
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): 3.44E-008 Pa (2.58E-010 mm Hg)
Log Koa (Koawin est ): 18.789
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 87.2
Octanol/air (Koa) model: 1.51E+006
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 = 95.4006 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.345 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
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 : 0.0001334 L/kg (Kow method)
Log Koc: -3.875 (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) = -4.2718 days (HL = 5.348e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.15 (estimated)
Volatilization from Water:
Henry LC: 2.57E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.371E+024 hours (1.821E+023 days)
Half-Life from Model Lake : 4.768E+025 hours (1.987E+024 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 1.84e-017 2.65 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr