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CAS Number: 104-94-9

SMILES : O(c(ccc(N)c1)c1)C

CHEM : Benzenamine, 4-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) = 0.95

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): 0.0191 (Modified Grain method)

VP (Pa, 25 deg C) : 2.55 (Modified Grain method)

MP (exp database): 57.2 deg C

BP (exp database): 243 deg C

VP (exp database): 3.00E-02 mm Hg (4.00E+000 Pa) at 20 deg C

Subcooled liquid VP: 0.0625 mm Hg (20 deg C, exp database VP )

: 8.33 Pa (20 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1.509e+004

log Kow used: 0.95 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.1e+004 mg/L (20 deg C)

Exper. Ref: VERSCHUREN,K (2001)

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: 6.60E-08 atm-m3/mole (6.69E-003 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: 2.051E-007 atm-m3/mole (2.078E-002 Pa-m3/mole)

VP: 0.0191 mm Hg (source: MPBPVP)

WS: 1.51E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.95 (exp database)

Log Kaw used: -5.569 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.519

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): 8.33 Pa (0.0625 mm Hg)

Log Koa (Koawin est ): 6.519

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.6E-007

Octanol/air (Koa) model: 8.11E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.3E-005

Mackay model : 2.88E-005

Octanol/air (Koa) model: 6.49E-005

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):

2.09E-005 (Junge-Pankow, Mackay avg)

6.49E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 45 L/kg (MCI method)

Log Koc: 1.653 (MCI method)

Koc : 30.54 L/kg (Kow method)

Log Koc: 1.485 (Kow method)

Experimental Log Koc: 1.93 (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) = -1.0364 days (HL = 0.09197 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.212 (BCF = 1.629)

Log BAF Arnot-Gobas method (upper trophic) = 0.212 (BAF = 1.629)

log Kow used: 0.95 (expkow database)

Volatilization from Water:

Henry LC: 6.6E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 9846 hours (410.2 days)

Half-Life from Model Lake : 1.075E+005 hours (4479 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 0.128 2.73 1000

Water 28.6 900 1000

Soil 71.1 1.8e+003 1000

Sediment 0.116 8.1e+003 0

Persistence Time: 895 hr

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