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: 52438-21-8

SMILES : C1CCN(C1)C(=O)C=Cc2ccccc2

CHEM :

MOL FOR: C13 H15 N1 O1

MOL WT : 201.27

------------------------------ 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) = 2.37

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

Boiling Pt (deg C): 332.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 99.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.36E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00848 (Modified Grain method)

Subcooled liquid VP: 0.000334 mm Hg (25 deg C, Mod-Grain method)

: 0.0446 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 408.9

log Kow used: 2.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1006.7 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Acrylamides

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

Bond Method : 9.89E-010 atm-m3/mole (1.00E-004 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: 4.119E-008 atm-m3/mole (4.174E-003 Pa-m3/mole)

VP: 6.36E-005 mm Hg (source: MPBPVP)

WS: 409 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.37 (KowWin est)

Log Kaw used: -7.393 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.763

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9900

Biowin2 (Non-Linear Model) : 0.9904

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7222 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7677 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3724

Biowin6 (MITI Non-Linear Model): 0.3111

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6179

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): 0.0445 Pa (0.000334 mm Hg)

Log Koa (Koawin est ): 9.763

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

Mackay model : 6.74E-005

Octanol/air (Koa) model: 0.00142

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00243

Mackay model : 0.00536

Octanol/air (Koa) model: 0.102

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 44.4109 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 47.0709 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.727 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.00389 (Junge-Pankow, Mackay avg)

0.102 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 962.7 L/kg (MCI method)

Log Koc: 2.983 (MCI method)

Koc : 154.4 L/kg (Kow method)

Log Koc: 2.189 (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 = 1.230 (BCF = 16.98 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0367 days (HL = 0.09189 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.146 (BCF = 13.99)

Log BAF Arnot-Gobas method (upper trophic) = 1.146 (BAF = 13.99)

log Kow used: 2.37 (estimated)

Volatilization from Water:

Henry LC: 9.89E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.399E+005 hours (3.499E+004 days)

Half-Life from Model Lake : 9.162E+006 hours (3.818E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.78 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.68 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 0.00713 4.73 1000

Water 12.1 900 1000

Soil 87.3 1.8e+003 1000

Sediment 0.644 8.1e+003 0

Persistence Time: 1.78e+003 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy