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: 23950-58-5

SMILES : CC(C)(NC(=O)c1cc(CL)cc(CL)c1)C#C

CHEM : Pronamide

MOL FOR: C12 H11 CL2 N1 O1

MOL WT : 256.13

------------------------------ 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) = 3.57

Log Kow (Exper. database match) = 3.43

Exper. Ref: ELLINGTON,JT & STANCIL,FE (1988)

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

Boiling Pt (deg C): 382.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 152.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.05E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00014 (Modified Grain method)

MP (exp database): 155 deg C

VP (exp database): 4.35E-07 mm Hg (5.80E-005 Pa) at 25 deg C

Subcooled liquid VP: 8.4E-006 mm Hg (25 deg C, exp database VP )

: 0.00112 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 25.74

log Kow used: 3.43 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 15 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 40.733 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

Halo Benzamides

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

Bond Method : 1.03E-009 atm-m3/mole (1.04E-004 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 9.77E-09 atm-m3/mole (9.90E-004 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.375E-008 atm-m3/mole (1.393E-003 Pa-m3/mole)

VP: 1.05E-006 mm Hg (source: MPBPVP)

WS: 25.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.43 (exp database)

Log Kaw used: -6.399 (exp database)

Log Koa (KOAWIN v1.10 estimate): 9.829

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2870

Biowin2 (Non-Linear Model) : 0.0243

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9536 (months )

Biowin4 (Primary Survey Model) : 3.1995 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1822

Biowin6 (MITI Non-Linear Model): 0.0260

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3160

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): 0.00112 Pa (8.4E-006 mm Hg)

Log Koa (Koawin est ): 9.829

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

Mackay model : 0.00268

Octanol/air (Koa) model: 0.00166

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0882

Mackay model : 0.176

Octanol/air (Koa) model: 0.117

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.2413 E-12 cm3/molecule-sec

Half-Life = 0.808 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.693 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec

Half-Life = 382.000 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

0.132 (Junge-Pankow, Mackay avg)

0.117 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 404.9 L/kg (MCI method)

Log Koc: 2.607 (MCI method)

Koc : 372.6 L/kg (Kow method)

Log Koc: 2.571 (Kow method)

Experimental Log Koc: 2.31 (database)

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 = 1.930 (BCF = 85.14 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4160 days (HL = 0.3837 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.011 (BCF = 102.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.011 (BAF = 102.7)

log Kow used: 3.43 (expkow database)

Volatilization from Water:

Henry LC: 9.77E-009 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 9.591E+004 hours (3996 days)

Half-Life from Model Lake : 1.046E+006 hours (4.36E+004 days)

Removal In Wastewater Treatment:

Total removal: 11.54 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.36 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 0.0463 19.3 1000

Water 11.3 1.44e+003 1000

Soil 88.4 2.88e+003 1000

Sediment 0.279 1.3e+004 0

Persistence Time: 2.49e+003 hr

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