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:

SMILES : CC1C(c2c(C1(C)C)cc(cc2)c3ncncc3)(C)C

CHEM :

MOL FOR: C18 H22 N2

MOL WT : 266.39

------------------------------ 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) = 5.34

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

Boiling Pt (deg C): 371.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 142.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.66E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000355 (Modified Grain method)

Subcooled liquid VP: 4.07E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00542 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.5298

log Kow used: 5.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.3668 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 6.59E-007 atm-m3/mole (6.67E-002 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: 1.760E-006 atm-m3/mole (1.783E-001 Pa-m3/mole)

VP: 2.66E-006 mm Hg (source: MPBPVP)

WS: 0.53 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.34 (KowWin est)

Log Kaw used: -4.570 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.910

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2529

Biowin2 (Non-Linear Model) : 0.0145

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1862 (months )

Biowin4 (Primary Survey Model) : 3.1565 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1187

Biowin6 (MITI Non-Linear Model): 0.0246

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7634

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): 0.00543 Pa (4.07E-005 mm Hg)

Log Koa (Koawin est ): 9.910

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

Mackay model : 0.000553

Octanol/air (Koa) model: 0.002

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0196

Mackay model : 0.0424

Octanol/air (Koa) model: 0.138

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.0672 E-12 cm3/molecule-sec

Half-Life = 0.886 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.636 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.031 (Junge-Pankow, Mackay avg)

0.138 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.527E+004 L/kg (MCI method)

Log Koc: 4.877 (MCI method)

Koc : 1.893E+004 L/kg (Kow method)

Log Koc: 4.277 (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 = 3.189 (BCF = 1544 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2751 days (HL = 18.84 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.684 (BCF = 4832)

Log BAF Arnot-Gobas method (upper trophic) = 4.190 (BAF = 1.548e+004)

log Kow used: 5.34 (estimated)

Volatilization from Water:

Henry LC: 6.59E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1452 hours (60.49 days)

Half-Life from Model Lake : 1.597E+004 hours (665.6 days)

Removal In Wastewater Treatment:

Total removal: 85.90 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 85.17 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 0.264 21.3 1000

Water 6.8 1.44e+003 1000

Soil 56.6 2.88e+003 1000

Sediment 36.3 1.3e+004 0

Persistence Time: 2.66e+003 hr

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