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CAS Number: 525-79-1
SMILES : n1cnc2ncnc2c1NCc3ccco3
CHEM : 1H-Purin-6-amine, N-(2-furanylmethyl)-
MOL FOR: C10 H9 N5 O1
MOL WT : 215.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 441.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.75E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.34E-007 (Modified Grain method)
MP (exp database): 266.5 deg C
Subcooled liquid VP: 7.84E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000104 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.124e+004
log Kow used: 0.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.7008e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-014 atm-m3/mole (1.26E-009 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: 4.409E-014 atm-m3/mole (4.467E-009 Pa-m3/mole)
VP: 1.75E-009 mm Hg (source: MPBPVP)
WS: 1.12E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.60 (KowWin est)
Log Kaw used: -12.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.895
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4113
Biowin2 (Non-Linear Model) : 0.1241
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5886 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4289 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1004
Biowin6 (MITI Non-Linear Model): 0.0117
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0738
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): 0.000105 Pa (7.84E-007 mm Hg)
Log Koa (Koawin est ): 12.895
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0287
Octanol/air (Koa) model: 1.93
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.509
Mackay model : 0.697
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 309.3226 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.897 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.603 (Junge-Pankow, Mackay avg)
0.994 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2136 L/kg (MCI method)
Log Koc: 3.330 (MCI method)
Koc : 107.7 L/kg (Kow method)
Log Koc: 2.032 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1334 days (HL = 0.007355 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.006 (BCF = 0.9867)
Log BAF Arnot-Gobas method (upper trophic) = -0.006 (BAF = 0.9867)
log Kow used: 0.60 (estimated)
Volatilization from Water:
Henry LC: 1.24E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.927E+010 hours (2.886E+009 days)
Half-Life from Model Lake : 7.557E+011 hours (3.149E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 1.3e-006 0.83 1000
Water 11.3 900 1000
Soil 87.3 1.8e+003 1000
Sediment 1.37 8.1e+003 0
Persistence Time: 1.86e+003 hr