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CAS Number: 479-61-8

SMILES : O=C1c5c3n7c(c5C)C=c6nc(c(c6CC)C)C=C2N([Mg]7)C(=CC4=NC(=C3C1C(=O)OC)C(



MOL FOR: C55 H73 N4 O5 Mg1

MOL WT : 894.52

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 16.87

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 931.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.45E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 1.93E-021 (Modified Grain method)

Subcooled liquid VP: 7.43E-020 mm Hg (25 deg C, Mod-Grain method)

: 9.9E-018 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5.226e-016

log Kow used: 16.87 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.9452e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : Incomplete

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: 2.252E+000 atm-m3/mole (2.282E+005 Pa-m3/mole)

VP: 1E-015 mm Hg (source: MPBPVP)

WS: 5.23E-016 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8409

Biowin2 (Non-Linear Model) : 0.4363

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.2558 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.7873 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.6072

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2690

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): 9.91E-018 Pa (7.43E-020 mm Hg)

Log Koa (): not available

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

Mackay model : 3.03E+011

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 557.2473 E-12 cm3/molecule-sec

Ozone Reaction:

OVERALL Ozone Rate Constant = 195.255005 E-17 cm3/molecule-sec

Half-Life = 0.006 Days (at 7E11 mol/cm3)

Half-Life = 8.452 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1E+010 L/kg (MCI method)

Log Koc: 12.658 (MCI method)

Koc : 1.893E+010 L/kg (Kow method)

Log Koc: 10.277 (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) = 3.2772 days (HL = 1893 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.028 (BAF = 0.9383)

log Kow used: 16.87 (estimated)

Volatilization from Water:

Henry LC: 3.27E-008 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 5.362E+004 hours (2234 days)

Half-Life from Model Lake : 5.852E+005 hours (2.438E+004 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.00116 0.108 1000

Water 6.46 4.32e+003 1000

Soil 93.5 8.64e+003 1000

Sediment 0.00226 3.89e+004 0

Persistence Time: 4.46e+003 hr

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