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CAS Number: 95-86-3
SMILES : Nc1ccc(O)c(N)c1
CHEM : 2,4-Diaminophenol
MOL FOR: C6 H8 N2 O1
MOL WT : 124.14
------------------------------ 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) = -0.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 301.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000184 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0245 (Modified Grain method)
MP (exp database): 79 dec deg C
Subcooled liquid VP: 0.000601 mm Hg (25 deg C, Mod-Grain method)
: 0.0801 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.372e+005
log Kow used: -0.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 89421 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Anilines (amino-meta)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.00E-014 atm-m3/mole (7.09E-009 Pa-m3/mole)
Group Method: 1.09E-013 atm-m3/mole (1.11E-008 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: 5.595E-011 atm-m3/mole (5.669E-006 Pa-m3/mole)
VP: 0.000184 mm Hg (source: MPBPVP)
WS: 5.37E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.87 (KowWin est)
Log Kaw used: -11.543 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.673
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3368
Biowin2 (Non-Linear Model) : 0.1598
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7113 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4916 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1163
Biowin6 (MITI Non-Linear Model): 0.0652
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0749
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): 0.0801 Pa (0.000601 mm Hg)
Log Koa (Koawin est ): 10.673
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.74E-005
Octanol/air (Koa) model: 0.0116
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00135
Mackay model : 0.00299
Octanol/air (Koa) model: 0.48
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00217 (Junge-Pankow, Mackay avg)
0.48 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.34 L/kg (MCI method)
Log Koc: 1.647 (MCI method)
Koc : 3.694 L/kg (Kow method)
Log Koc: 0.568 (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) = -2.8024 days (HL = 0.001576 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8956)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8956)
log Kow used: -0.87 (estimated)
Volatilization from Water:
Henry LC: 1.09E-013 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.985E+009 hours (2.494E+008 days)
Half-Life from Model Lake : 6.529E+010 hours (2.72E+009 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 1.04e-006 1.28 1000
Water 22.4 900 1000
Soil 77.5 1.8e+003 1000
Sediment 0.0901 8.1e+003 0
Persistence Time: 1.44e+003 hr