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CAS Number: 123-30-8
SMILES : Oc(ccc(N)c1)c1
CHEM : Phenol, 4-amino-
MOL FOR: C6 H7 N1 O1
MOL WT : 109.13
------------------------------ 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) = 0.24
Log Kow (Exper. database match) = 0.04
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.27E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00436 (Modified Grain method)
MP (exp database): 187.5 deg C
BP (exp database): 284 deg C
VP (exp database): 4.00E-05 mm Hg (5.33E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.00162 mm Hg (25 deg C, exp database VP )
: 0.216 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.012e+005
log Kow used: 0.04 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.6e+004 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41737 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Phenols
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.98E-010 atm-m3/mole (2.01E-005 Pa-m3/mole)
Group Method: 2.68E-010 atm-m3/mole (2.72E-005 Pa-m3/mole)
Exper Database: 3.59E-10 atm-m3/mole (3.64E-005 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: 4.640E-011 atm-m3/mole (4.701E-006 Pa-m3/mole)
VP: 3.27E-005 mm Hg (source: MPBPVP)
WS: 1.01E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.04 (exp database)
Log Kaw used: -7.833 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.873
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5777
Biowin2 (Non-Linear Model) : 0.6132
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8794 (weeks )
Biowin4 (Primary Survey Model) : 3.6216 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3269
Biowin6 (MITI Non-Linear Model): 0.2927
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2573
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): 0.216 Pa (0.00162 mm Hg)
Log Koa (Koawin est ): 7.873
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.39E-005
Octanol/air (Koa) model: 1.83E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000501
Mackay model : 0.00111
Octanol/air (Koa) model: 0.00146
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.2471 E-12 cm3/molecule-sec
Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.729 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000806 (Junge-Pankow, Mackay avg)
0.00146 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 90.2 L/kg (MCI method)
Log Koc: 1.955 (MCI method)
Koc : 12.37 L/kg (Kow method)
Log Koc: 1.092 (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) = -1.9285 days (HL = 0.01179 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.9303)
Log BAF Arnot-Gobas method (upper trophic) = -0.031 (BAF = 0.9303)
log Kow used: 0.04 (expkow database)
Volatilization from Water:
Henry LC: 3.59E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.704E+006 hours (7.099E+004 days)
Half-Life from Model Lake : 1.859E+007 hours (7.744E+005 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 0.00657 3.46 1000
Water 19.8 360 1000
Soil 80.1 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 733 hr