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CAS Number: 550-33-4
SMILES : c1nc2cncnc2n1C3OC(CO)C(O)C3O
CHEM : 9-b-D-Ribofuranosyl-9H-purine
MOL FOR: C10 H12 N4 O4
MOL WT : 252.23
------------------------------ 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) = -1.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 494.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.83E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 9.1E-011 (Modified Grain method)
MP (exp database): 181.0 deg C
Subcooled liquid VP: 2.87E-011 mm Hg (25 deg C, Mod-Grain method)
: 3.83E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.034e+004
log Kow used: -1.47 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.15E-019 atm-m3/mole (3.19E-014 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: 1.114E-017 atm-m3/mole (1.129E-012 Pa-m3/mole)
VP: 6.83E-013 mm Hg (source: MPBPVP)
WS: 2.03E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.47 (KowWin est)
Log Kaw used: -16.890 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.420
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7563
Biowin2 (Non-Linear Model) : 0.3432
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1130 (weeks )
Biowin4 (Primary Survey Model) : 3.8624 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5705
Biowin6 (MITI Non-Linear Model): 0.1710
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8746
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.83E-009 Pa (2.87E-011 mm Hg)
Log Koa (Koawin est ): 15.420
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 784
Octanol/air (Koa) model: 646
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.3639 E-12 cm3/molecule-sec
Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.726 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (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 : 0.9894 L/kg (Kow method)
Log Koc: -0.005 (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) = -2.5482 days (HL = 0.00283 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)
log Kow used: -1.47 (estimated)
Volatilization from Water:
Henry LC: 3.15E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.952E+015 hours (1.23E+014 days)
Half-Life from Model Lake : 3.22E+016 hours (1.342E+015 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 1.3e-007 3.45 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr