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: 7085-85-0


CHEM : 2-Propenoic acid, 2-cyano-, ethyl ester

MOL FOR: C6 H7 N1 O2

MOL WT : 125.13

------------------------------ 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) = 1.42

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

Boiling Pt (deg C): 204.14 (Adapted Stein & Brown method)

Melting Pt (deg C): -9.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.293 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 39.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3213

log Kow used: 1.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0639e+005 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 : 2.74E-007 atm-m3/mole (2.77E-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: 1.501E-005 atm-m3/mole (1.521E+000 Pa-m3/mole)

VP: 0.293 mm Hg (source: MPBPVP)

WS: 3.21E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.42 (KowWin est)

Log Kaw used: -4.951 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.371

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1692

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9805 (weeks )

Biowin4 (Primary Survey Model) : 3.8310 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8175

Biowin6 (MITI Non-Linear Model): 0.8908

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8073

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 35.9 Pa (0.269 mm Hg)

Log Koa (Koawin est ): 6.371

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

Mackay model : 8.36E-008

Octanol/air (Koa) model: 5.77E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.02E-006

Mackay model : 6.69E-006

Octanol/air (Koa) model: 4.61E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.5401 E-12 cm3/molecule-sec

Half-Life = 2.356 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 28.271 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec

Half-Life = 130.971 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

4.86E-006 (Junge-Pankow, Mackay avg)

4.61E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6.829 L/kg (MCI method)

Log Koc: 0.834 (MCI method)

Koc : 108.9 L/kg (Kow method)

Log Koc: 2.037 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.214E-003 L/mol-sec

Kb Half-Life at pH 8: 6.834 years

Kb Half-Life at pH 7: 68.343 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.602 (BCF = 4.001 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5616 days (HL = 0.02744 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.341 (BCF = 2.194)

Log BAF Arnot-Gobas method (upper trophic) = 0.341 (BAF = 2.194)

log Kow used: 1.42 (estimated)

Volatilization from Water:

Henry LC: 2.74E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2391 hours (99.64 days)

Half-Life from Model Lake : 2.618E+004 hours (1091 days)

Removal In Wastewater Treatment:

Total removal: 1.97 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.86 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.45 55.5 1000

Water 37.5 360 1000

Soil 59.9 720 1000

Sediment 0.0795 3.24e+003 0

Persistence Time: 449 hr

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