This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
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