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CAS Number: 73-24-5

SMILES : n(c(c(ncn1)c1n2)N)c2

CHEM : 1H-Purin-6-amine


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)


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)


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

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