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CAS Number: 90-04-0
SMILES : O(c(c(N)ccc1)c1)C
CHEM : Benzenamine, 2-methoxy-
MOL FOR: C7 H9 N1 O1
MOL WT : 123.16
------------------------------ 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) = 1.16
Log Kow (Exper. database match) = 1.18
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.107 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.2 (Mean VP of Antoine & Grain methods)
MP (exp database): 6.2 deg C
BP (exp database): 224 deg C
VP (exp database): 8.00E-02 mm Hg (1.07E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9598
log Kow used: 1.18 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.26e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11692 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 : 1.13E-007 atm-m3/mole (1.14E-002 Pa-m3/mole)
Group Method: 1.77E-006 atm-m3/mole (1.80E-001 Pa-m3/mole)
Exper Database: 9.26E-07 atm-m3/mole (9.38E-002 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: 1.807E-006 atm-m3/mole (1.831E-001 Pa-m3/mole)
VP: 0.107 mm Hg (source: MPBPVP)
WS: 9.6E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.18 (exp database)
Log Kaw used: -4.422 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.602
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5871
Biowin2 (Non-Linear Model) : 0.8322
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7339 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6388 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4166
Biowin6 (MITI Non-Linear Model): 0.3933
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2750
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): 10.7 Pa (0.08 mm Hg)
Log Koa (Koawin est ): 5.602
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E-007
Octanol/air (Koa) model: 9.82E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.02E-005
Mackay model : 2.25E-005
Octanol/air (Koa) model: 7.85E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.9446 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.366 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.63E-005 (Junge-Pankow, Mackay avg)
7.85E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 45.92 L/kg (MCI method)
Log Koc: 1.662 (MCI method)
Koc : 40.94 L/kg (Kow method)
Log Koc: 1.612 (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 = 0.446 (BCF = 2.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9657 days (HL = 0.1082 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.337 (BCF = 2.172)
Log BAF Arnot-Gobas method (upper trophic) = 0.337 (BAF = 2.172)
log Kow used: 1.18 (expkow database)
Volatilization from Water:
Henry LC: 9.26E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 702.8 hours (29.28 days)
Half-Life from Model Lake : 7760 hours (323.3 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.165 2.73 1000
Water 30.2 900 1000
Soil 69.5 1.8e+003 1000
Sediment 0.124 8.1e+003 0
Persistence Time: 808 hr