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: 1315251-11-6

SMILES : CC1C(C2=C(C1(C)C)c3ncncc3CC2)(C)C


MOL FOR: C16 H22 N2

MOL WT : 242.37

------------------------------ 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) = 4.98

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

Boiling Pt (deg C): 324.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 116.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.63E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00883 (Modified Grain method)

Subcooled liquid VP: 0.000534 mm Hg (25 deg C, Mod-Grain method)

: 0.0712 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.454

log Kow used: 4.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13.401 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 6.77E-006 atm-m3/mole (6.85E-001 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: 1.454E-005 atm-m3/mole (1.473E+000 Pa-m3/mole)

VP: 6.63E-005 mm Hg (source: MPBPVP)

WS: 1.45 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.98 (KowWin est)

Log Kaw used: -3.558 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.538

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3190

Biowin2 (Non-Linear Model) : 0.0355

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1645 (months )

Biowin4 (Primary Survey Model) : 3.1227 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1213

Biowin6 (MITI Non-Linear Model): 0.0338

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6234

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): 0.0712 Pa (0.000534 mm Hg)

Log Koa (Koawin est ): 8.538

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

Mackay model : 4.21E-005

Octanol/air (Koa) model: 8.47E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00152

Mackay model : 0.00336

Octanol/air (Koa) model: 0.00673

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 115.5498 E-12 cm3/molecule-sec

Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.111 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

0.00244 (Junge-Pankow, Mackay avg)

0.00673 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.312E+004 L/kg (MCI method)

Log Koc: 4.364 (MCI method)

Koc : 1.197E+004 L/kg (Kow method)

Log Koc: 4.078 (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 = 2.953 (BCF = 897.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5538 days (HL = 3.579 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.098 (BCF = 1254)

Log BAF Arnot-Gobas method (upper trophic) = 3.123 (BAF = 1328)

log Kow used: 4.98 (estimated)

Volatilization from Water:

Henry LC: 6.77E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 136.2 hours (5.676 days)

Half-Life from Model Lake : 1617 hours (67.36 days)

Removal In Wastewater Treatment:

Total removal: 77.09 percent

Total biodegradation: 0.67 percent

Total sludge adsorption: 76.34 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0269 1.06 1000

Water 10.3 1.44e+003 1000

Soil 71.5 2.88e+003 1000

Sediment 18.1 1.3e+004 0

Persistence Time: 1.93e+003 hr

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