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CAS Number: 62-53-3
SMILES : Nc(cccc1)c1
CHEM : Benzenamine
MOL FOR: C6 H7 N1
MOL WT : 93.13
------------------------------ 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) = 1.08
Log Kow (Exper. database match) = 0.90
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 183.99 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.791 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 105 (Mean VP of Antoine & Grain methods)
MP (exp database): -6.0 deg C
BP (exp database): 184.1 deg C
VP (exp database): 4.90E-01 mm Hg (6.53E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.082e+004
log Kow used: 0.90 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.6e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18790 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 : 1.90E-006 atm-m3/mole (1.93E-001 Pa-m3/mole)
Group Method: 2.18E-006 atm-m3/mole (2.21E-001 Pa-m3/mole)
Exper Database: 2.02E-06 atm-m3/mole (2.05E-001 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: 4.656E-006 atm-m3/mole (4.717E-001 Pa-m3/mole)
VP: 0.791 mm Hg (source: MPBPVP)
WS: 2.08E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.90 (exp database)
Log Kaw used: -4.083 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.983
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5975
Biowin2 (Non-Linear Model) : 0.8290
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8804 (weeks )
Biowin4 (Primary Survey Model) : 3.6099 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3185
Biowin6 (MITI Non-Linear Model): 0.3125
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2993
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): 65.3 Pa (0.49 mm Hg)
Log Koa (Koawin est ): 4.983
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.59E-008
Octanol/air (Koa) model: 2.36E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.66E-006
Mackay model : 3.67E-006
Octanol/air (Koa) model: 1.89E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.6465 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.192 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.67E-006 (Junge-Pankow, Mackay avg)
1.89E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.23 L/kg (MCI method)
Log Koc: 1.847 (MCI method)
Koc : 25.19 L/kg (Kow method)
Log Koc: 1.401 (Kow method)
Experimental Log Koc: 1.6 (database)
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) = -1.4873 days (HL = 0.03256 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.211 (BCF = 1.624)
Log BAF Arnot-Gobas method (upper trophic) = 0.211 (BAF = 1.624)
log Kow used: 0.90 (expkow database)
Volatilization from Water:
Henry LC: 2.02E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 280.7 hours (11.7 days)
Half-Life from Model Lake : 3143 hours (131 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.256 2.29 1000
Water 29.5 360 1000
Soil 70.1 720 1000
Sediment 0.139 3.24e+003 0
Persistence Time: 427 hr