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CAS Number: 60-92-4
SMILES : c1nc2c(N)ncnc2n1C3OC4COP(=O)(O)OC4C3O
CHEM : Adenosine, cyclic 3',5'-(hydrogen phosphate)
MOL FOR: C10 H12 N5 O6 P1
MOL WT : 329.21
------------------------------ 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) = -2.36
Log Kow (Exper. database match) = -2.96
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.19E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.92E-010 (Modified Grain method)
MP (exp database): 219-220 deg C
Subcooled liquid VP: 2.58E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.44E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.364e+005
log Kow used: -2.96 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.92E-028 atm-m3/mole (2.96E-023 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: 6.955E-018 atm-m3/mole (7.047E-013 Pa-m3/mole)
VP: 2.19E-012 mm Hg (source: MPBPVP)
WS: 1.36E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.96 (exp database)
Log Kaw used: -25.923 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.963
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1684
Biowin2 (Non-Linear Model) : 0.0028
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4880 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3841 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1764
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2807
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): 3.44E-008 Pa (2.58E-010 mm Hg)
Log Koa (Koawin est ): 22.963
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 87.2
Octanol/air (Koa) model: 2.25E+010
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 = 289.6869 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.584 Min
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 : 0.2272 L/kg (Kow method)
Log Koc: -0.644 (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) = -2.9155 days (HL = 0.001215 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -2.96 (expkow database)
Volatilization from Water:
Henry LC: 2.92E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.638E+024 hours (1.516E+023 days)
Half-Life from Model Lake : 3.969E+025 hours (1.654E+024 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 3.22e-016 0.886 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr