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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:


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

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