BT

The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

CAS Number: 87-52-5

SMILES : N(Cc(c(c(n1)ccc2)c2)c1)(C)C

CHEM : 1H-Indole-3-methanamine, N,N-dimethyl-

MOL FOR: C11 H14 N2

MOL WT : 174.25

------------------------------ 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) = 1.45

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

Boiling Pt (deg C): 312.39 (Adapted Stein & Brown method)

Melting Pt (deg C): 85.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.24E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00965 (Modified Grain method)

MP (exp database): 138.5 deg C

Subcooled liquid VP: 0.00101 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 3.44e+004

log Kow used: 1.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3180.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

Pyrazoles/Pyrroles

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

Bond Method : 4.85E-010 atm-m3/mole (4.91E-005 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.825E-010 atm-m3/mole (4.889E-005 Pa-m3/mole)

VP: 7.24E-005 mm Hg (source: MPBPVP)

WS: 3.44E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.45 (KowWin est)

Log Kaw used: -7.703 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.153

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4593

Biowin2 (Non-Linear Model) : 0.1560

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5593 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3083 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0951

Biowin6 (MITI Non-Linear Model): 0.0558

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8824

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): 0.135 Pa (0.00101 mm Hg)

Log Koa (Koawin est ): 9.153

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

Mackay model : 2.23E-005

Octanol/air (Koa) model: 0.000349

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000804

Mackay model : 0.00178

Octanol/air (Koa) model: 0.0272

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 277.2158 E-12 cm3/molecule-sec

Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.780 Min

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00129 (Junge-Pankow, Mackay avg)

0.0272 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1701 L/kg (MCI method)

Log Koc: 3.231 (MCI method)

Koc : 45.9 L/kg (Kow method)

Log Koc: 1.662 (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 = 0.625 (BCF = 4.218 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4128 days (HL = 0.03866 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.406 (BCF = 2.549)

Log BAF Arnot-Gobas method (upper trophic) = 0.406 (BAF = 2.549)

log Kow used: 1.45 (estimated)

Volatilization from Water:

Henry LC: 4.85E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.594E+006 hours (6.64E+004 days)

Half-Life from Model Lake : 1.738E+007 hours (7.243E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.96 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.87 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 0.0033 0.926 1000

Water 11.9 900 1000

Soil 86.9 1.8e+003 1000

Sediment 1.14 8.1e+003 0

Persistence Time: 1.75e+003 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy