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: 6197-30-4

SMILES : O=C(OCC(CCCC)CC)C(C(#N))=C(c(cccc1)c1)c(cccc2)c2

CHEM : 2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester

MOL FOR: C24 H27 N1 O2

MOL WT : 361.49

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 6.88

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

Boiling Pt (deg C): 472.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 180.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.15E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 4.2E-007 (Modified Grain method)

Subcooled liquid VP: 1.32E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.76E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.003808

log Kow used: 6.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.055056 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Nitriles

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

Bond Method : 3.00E-009 atm-m3/mole (3.04E-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: 3.935E-007 atm-m3/mole (3.987E-002 Pa-m3/mole)

VP: 3.15E-009 mm Hg (source: MPBPVP)

WS: 0.00381 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.88 (KowWin est)

Log Kaw used: -6.911 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.791

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.4212

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8005 (weeks )

Biowin4 (Primary Survey Model) : 3.7688 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3315

Biowin6 (MITI Non-Linear Model): 0.1254

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0228

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): 1.76E-005 Pa (1.32E-007 mm Hg)

Log Koa (Koawin est ): 13.791

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

Mackay model : 0.17

Octanol/air (Koa) model: 15.2

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.86

Mackay model : 0.932

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.7328 E-12 cm3/molecule-sec

Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.191 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec

Half-Life = 0.910 Days (at 7E11 mol/cm3)

Half-Life = 21.829 Hrs

Fraction sorbed to airborne particulates (phi):

0.896 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.308E+005 L/kg (MCI method)

Log Koc: 5.520 (MCI method)

Koc : 1.141E+005 L/kg (Kow method)

Log Koc: 5.057 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.065E-003 L/mol-sec

Kb Half-Life at pH 8: 20.615 years

Kb Half-Life at pH 7: 206.154 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 4.207 (BCF = 1.612e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1006 days (HL = 1.261 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.306 (BCF = 202.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.493 (BAF = 311.1)

log Kow used: 6.88 (estimated)

Volatilization from Water:

Henry LC: 3E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.711E+005 hours (1.546E+004 days)

Half-Life from Model Lake : 4.048E+006 hours (1.687E+005 days)

Removal In Wastewater Treatment:

Total removal: 93.78 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.01 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 0.15 7.9 1000

Water 8.12 360 1000

Soil 49.4 720 1000

Sediment 42.4 3.24e+003 0

Persistence Time: 1.04e+003 hr

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