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CAS Num: 084650-00-0

SMILES : O=C1N(C)C(=O)N(C)C2C1N(C)C=N2

CHEM : COFFEE

MOL FOR: C8 H12 N4 O2

MOL WT : 196.21

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = -1.96

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

Boiling Pt (deg C): 379.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 156.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.18E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000158 (Modified Grain method)

Subcooled liquid VP: 2.6E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00347 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.048e+005

log Kow used: -1.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20549 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Imides

Amides

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

Bond Method : 3.45E-011 atm-m3/mole (3.49E-006 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: 2.907E-012 atm-m3/mole (2.945E-007 Pa-m3/mole)

VP: 1.18E-006 mm Hg (source: MPBPVP)

WS: 1.05E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.96 (KowWin est)

Log Kaw used: -8.851 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.891

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6541

Biowin2 (Non-Linear Model) : 0.5554

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7656 (weeks )

Biowin4 (Primary Survey Model) : 3.5647 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1670

Biowin6 (MITI Non-Linear Model): 0.0302

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7157

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): 0.00347 Pa (2.6E-005 mm Hg)

Log Koa (Koawin est ): 6.891

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

Mackay model : 0.000865

Octanol/air (Koa) model: 1.91E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0303

Mackay model : 0.0647

Octanol/air (Koa) model: 0.000153

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 112.4321 E-12 cm3/molecule-sec

Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.142 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0475 (Junge-Pankow, Mackay avg)

0.000153 (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 : 0.4968 L/kg (Kow method)

Log Koc: -0.304 (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) = -2.4754 days (HL = 0.003347 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)

log Kow used: -1.96 (estimated)

Volatilization from Water:

Henry LC: 3.45E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.377E+007 hours (9.905E+005 days)

Half-Life from Model Lake : 2.593E+008 hours (1.081E+007 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 0.000761 2.28 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 639 hr

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