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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

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