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CAS Number: 73-24-5
SMILES : n(c(c(ncn1)c1n2)N)c2
CHEM : 1H-Purin-6-amine
MOL FOR: C5 H5 N5
MOL WT : 135.13
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -0.73
Log Kow (Exper. database match) = -0.09
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = -0.05
Exper. Ref: LAM,SP ET AL. (1989)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.27E-007 (Modified Grain method)
MP (exp database): 360 dec deg C
VP (exp database): 4.46E-11 mm Hg (5.95E-009 Pa) at 25 deg C
Subcooled liquid VP: 9.17E-008 mm Hg (25 deg C, exp database VP )
: 1.22E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4739
log Kow used: -0.05 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1030 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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 : 7.02E-014 atm-m3/mole (7.11E-009 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 7.70E-15 atm-m3/mole (7.80E-010 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.192E-014 atm-m3/mole (9.314E-009 Pa-m3/mole)
VP: 2.45E-009 mm Hg (source: MPBPVP)
WS: 4.74E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.05 (exp database)
Log Kaw used: -12.502 (exp database)
Log Koa (KOAWIN v1.10 estimate): 12.452
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4495
Biowin2 (Non-Linear Model) : 0.3064
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7656 (weeks )
Biowin4 (Primary Survey Model) : 3.5444 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1689
Biowin6 (MITI Non-Linear Model): 0.0862
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3674
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): 1.22E-005 Pa (9.17E-008 mm Hg)
Log Koa (Koawin est ): 12.452
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.245
Octanol/air (Koa) model: 0.695
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.899
Mackay model : 0.952
Octanol/air (Koa) model: 0.982
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.642 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.925 (Junge-Pankow, Mackay avg)
0.982 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 88.99 L/kg (MCI method)
Log Koc: 1.949 (MCI method)
Koc : 49.46 L/kg (Kow method)
Log Koc: 1.694 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2330 days (HL = 0.005848 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.9109)
Log BAF Arnot-Gobas method (upper trophic) = -0.041 (BAF = 0.9109)
log Kow used: -0.05 (expkow database)
Volatilization from Water:
Henry LC: 7.7E-015 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8.839E+010 hours (3.683E+009 days)
Half-Life from Model Lake : 9.642E+011 hours (4.018E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.94e-006 1.28 1000
Water 19.7 360 1000
Soil 80.2 720 1000
Sediment 0.107 3.24e+003 0
Persistence Time: 742 hr