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CAS Number: 791807-20-0

SMILES : O=P(O)(O)OCCNC(=O)C(O)C(O)C(O)C(O)CO

CHEM : (1Z,2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-N-[2-(phosphonooxy)ethyl]hexa

nimidic acid

MOL FOR: C8 H18 N1 O10 P1

MOL WT : 319.21

------------------------------ EPI SUMMARY (v4.00) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = -4.02

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)

Subcooled liquid VP: 8.76E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.17E-008 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

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

log Kow used: -4.02 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.32E-025 atm-m3/mole (9.45E-020 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: 8.652E-018 atm-m3/mole (8.767E-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: -4.02 (KowWin est)

Log Kaw used: -22.419 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.399

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5994

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2394 (weeks )

Biowin4 (Primary Survey Model) : 4.2399 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6404

Biowin6 (MITI Non-Linear Model): 0.5266

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3466

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.17E-008 Pa (8.76E-011 mm Hg)

Log Koa (Koawin est ): 18.399

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

Mackay model : 257

Octanol/air (Koa) model: 6.15E+005

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 = 98.1424 E-12 cm3/molecule-sec

Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.308 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 : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.009045 L/kg (Kow method)

Log Koc: -2.044 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -5.1851 days (HL = 6.53e-006 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: -4.02 (estimated)

Volatilization from Water:

Henry LC: 9.32E-025 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.122E+021 hours (4.677E+019 days)

Half-Life from Model Lake : 1.224E+022 hours (5.102E+020 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 1.96e-013 2.62 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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