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 Num: 000091-50-9

SMILES : O=C(OC)c(cccc1)c1N=CC(Cc(ccc(c2)C(C)C)c2)C

CHEM : Benzoic acid, 2- 2-methyl-3- 4-(1-methylethyl)phenyl propylidene ami

no -, methyl ester

MOL FOR: C21 H25 N1 O2

MOL WT : 323.44

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 5.89

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

Boiling Pt (deg C): 404.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 131.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.66E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.55E-005 (Modified Grain method)

Subcooled liquid VP: 6.63E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000883 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.08299

log Kow used: 5.89 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.30205 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Schiff Bases

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

Bond Method : 2.89E-006 atm-m3/mole (2.92E-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: 2.902E-006 atm-m3/mole (2.941E-001 Pa-m3/mole)

VP: 5.66E-007 mm Hg (source: MPBPVP)

WS: 0.083 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.89 (KowWin est)

Log Kaw used: -3.928 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.818

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8771

Biowin2 (Non-Linear Model) : 0.9747

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4749 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4730 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0058

Biowin6 (MITI Non-Linear Model): 0.0327

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6086

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): 0.000884 Pa (6.63E-006 mm Hg)

Log Koa (Koawin est ): 9.818

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

Mackay model : 0.00339

Octanol/air (Koa) model: 0.00161

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.109

Mackay model : 0.214

Octanol/air (Koa) model: 0.114

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.4330 E-12 cm3/molecule-sec

Half-Life = 0.693 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.317 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.161 (Junge-Pankow, Mackay avg)

0.114 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.002E+005 L/kg (MCI method)

Log Koc: 5.302 (MCI method)

Koc : 1.311E+004 L/kg (Kow method)

Log Koc: 4.117 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec

Kb Half-Life at pH 8: 200.670 days

Kb Half-Life at pH 7: 5.494 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.555 (BCF = 3588 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1142 days (HL = 1.301 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.669 (BCF = 466.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.698 (BAF = 498.6)

log Kow used: 5.89 (estimated)

Volatilization from Water:

Henry LC: 2.89E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 366.2 hours (15.26 days)

Half-Life from Model Lake : 4145 hours (172.7 days)

Removal In Wastewater Treatment:

Total removal: 91.62 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 90.85 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 0.274 16.6 1000

Water 5.73 900 1000

Soil 42.9 1.8e+003 1000

Sediment 51.1 8.1e+003 0

Persistence Time: 2.16e+003 hr

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