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CAS Number: 101-77-9

SMILES : Nc(ccc(c1)Cc(ccc(N)c2)c2)c1

CHEM : Benzenamine, 4,4 -methylenebis-

MOL FOR: C13 H14 N2

MOL WT : 198.27

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.18

Log Kow (Exper. database match) = 1.59

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 367.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 127.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.07E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000276 (Modified Grain method)

MP (exp database): 92.5 deg C

BP (exp database): 398 deg C

Subcooled liquid VP: 9.3E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00124 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1959

log Kow used: 1.59 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1000 mg/L (25 deg C)

Exper. Ref: MOORE,WM (1978)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 82.535 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Anilines (Unhindered)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.99E-011 atm-m3/mole (6.07E-006 Pa-m3/mole)

Group Method: 1.58E-011 atm-m3/mole (1.60E-006 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: 2.757E-010 atm-m3/mole (2.793E-005 Pa-m3/mole)

VP: 2.07E-006 mm Hg (source: MPBPVP)

WS: 1.96E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.59 (exp database)

Log Kaw used: -8.611 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.201

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2403

Biowin2 (Non-Linear Model) : 0.0455

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4163 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2764 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1830

Biowin6 (MITI Non-Linear Model): 0.0080

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6048

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): 0.00124 Pa (9.3E-006 mm Hg)

Log Koa (Koawin est ): 10.201

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

Mackay model : 0.00242

Octanol/air (Koa) model: 0.0039

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0804

Mackay model : 0.162

Octanol/air (Koa) model: 0.238

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.639 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.121 (Junge-Pankow, Mackay avg)

0.238 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2126 L/kg (MCI method)

Log Koc: 3.328 (MCI method)

Koc : 57.73 L/kg (Kow method)

Log Koc: 1.761 (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 = 0.716 (BCF = 5.201 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0176 days (HL = 0.09602 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.597 (BCF = 3.949)

Log BAF Arnot-Gobas method (upper trophic) = 0.597 (BAF = 3.949)

log Kow used: 1.59 (expkow database)

Volatilization from Water:

Henry LC: 1.58E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.218E+007 hours (2.174E+006 days)

Half-Life from Model Lake : 5.692E+008 hours (2.372E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.00 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.91 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 0.000121 8.56 1000

Water 11.3 900 1000

Soil 87.3 1.8e+003 1000

Sediment 1.36 8.1e+003 0

Persistence Time: 1.86e+003 hr

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