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CAS Number: 1086-80-2
SMILES : c(c(c(c1)C)C)c(nc(NC(=O)N2)c3C2(=O))c1n3
CHEM : BENZO[G]PTERIDINE-2,4(1H,3H)-DIONE, 7,8-DIMETHYL-
MOL FOR: C12 H10 N4 O2
MOL WT : 242.24
------------------------------ 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) = 1.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 529.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.39E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.52E-009 (Modified Grain method)
MP (exp database): >300 deg C
Subcooled liquid VP: 4.9E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.53E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 674.2
log Kow used: 1.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1044.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Carbonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.45E-015 atm-m3/mole (3.49E-010 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: 1.603E-014 atm-m3/mole (1.624E-009 Pa-m3/mole)
VP: 3.39E-011 mm Hg (source: MPBPVP)
WS: 674 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.86 (KowWin est)
Log Kaw used: -12.851 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.711
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7416
Biowin2 (Non-Linear Model) : 0.6733
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5142 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3612 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0908
Biowin6 (MITI Non-Linear Model): 0.0263
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0983
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): 6.53E-007 Pa (4.9E-009 mm Hg)
Log Koa (Koawin est ): 14.711
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.59
Octanol/air (Koa) model: 126
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.0245 E-12 cm3/molecule-sec
Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.129 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.42 L/kg (MCI method)
Log Koc: 1.848 (MCI method)
Koc : 129.7 L/kg (Kow method)
Log Koc: 2.113 (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 v3.01):
Log BCF from regression-based method = 0.894 (BCF = 7.831 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6351 days (HL = 0.002317 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.294 (BCF = 1.966)
Log BAF Arnot-Gobas method (upper trophic) = 0.294 (BAF = 1.966)
log Kow used: 1.86 (estimated)
Volatilization from Water:
Henry LC: 3.45E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.641E+011 hours (1.101E+010 days)
Half-Life from Model Lake : 2.881E+012 hours (1.201E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.04 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 8.32e-006 10.3 1000
Water 19.2 900 1000
Soil 80.7 1.8e+003 1000
Sediment 0.101 8.1e+003 0
Persistence Time: 1.54e+003 hr