This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 1214-39-7
SMILES : n(c(NCc(cccc1)c1)c(ncn2)c2n3)c3
CHEM : 1H-Purin-6-amine, N-(phenylmethyl)-
MOL FOR: C12 H11 N5
MOL WT : 225.25
------------------------------ 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) = 1.23
Log Kow (Exper. database match) = 1.57
Exper. Ref: SHAFER,WE (1990)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.43E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.9E-007 (Modified Grain method)
MP (exp database): 233 deg C
VP (exp database): 1.79E-11 mm Hg (2.39E-009 Pa) at 20 deg C
Subcooled liquid VP: 2.04E-009 mm Hg (20 deg C, exp database VP )
: 2.72E-007 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1472
log Kow used: 1.57 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 60 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64184 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
Exper Database: 8.84E-14 atm-m3/mole (8.96E-009 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: 2.879E-013 atm-m3/mole (2.917E-008 Pa-m3/mole)
VP: 1.43E-009 mm Hg (source: MPBPVP)
WS: 1.47E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.57 (exp database)
Log Kaw used: -11.442 (exp database)
Log Koa (KOAWIN v1.10 estimate): 13.012
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5346
Biowin2 (Non-Linear Model) : 0.4261
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5884 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4193 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1139
Biowin6 (MITI Non-Linear Model): 0.0111
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1011
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): 2.72E-007 Pa (2.04E-009 mm Hg)
Log Koa (Koawin est ): 13.012
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 11
Octanol/air (Koa) model: 2.52
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 213.5313 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.601 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3892 L/kg (MCI method)
Log Koc: 3.590 (MCI method)
Koc : 370.3 L/kg (Kow method)
Log Koc: 2.569 (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 = 0.703 (BCF = 5.045 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0018 days (HL = 0.009959 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.252 (BCF = 1.788)
Log BAF Arnot-Gobas method (upper trophic) = 0.252 (BAF = 1.788)
log Kow used: 1.57 (expkow database)
Volatilization from Water:
Henry LC: 8.84E-014 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 9.94E+009 hours (4.142E+008 days)
Half-Life from Model Lake : 1.084E+011 hours (4.518E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 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 9.05e-006 1.2 1000
Water 11 900 1000
Soil 86.6 1.8e+003 1000
Sediment 2.46 8.1e+003 0
Persistence Time: 1.89e+003 hr