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: 14481-52-8

SMILES : CC1=CCC(CC1)C(C)(C)OC(=O)c2ccccc2N

CHEM : 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl 2-aminobenzoate

MOL FOR: C17 H23 N1 O2

MOL WT : 273.38

------------------------------ 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) = 6.23

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

Boiling Pt (deg C): 376.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 128.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.74E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000366 (Modified Grain method)

Subcooled liquid VP: 2.99E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00399 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.08377

log Kow used: 6.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.4974 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)


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

Bond Method : 7.19E-008 atm-m3/mole (7.29E-003 Pa-m3/mole)

Group Method: 6.43E-009 atm-m3/mole (6.52E-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: 1.177E-005 atm-m3/mole (1.192E+000 Pa-m3/mole)

VP: 2.74E-006 mm Hg (source: MPBPVP)

WS: 0.0838 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.23 (KowWin est)

Log Kaw used: -5.532 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.762

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3739

Biowin2 (Non-Linear Model) : 0.3956

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3882 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4205 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2644

Biowin6 (MITI Non-Linear Model): 0.0691

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6187

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): 0.00399 Pa (2.99E-005 mm Hg)

Log Koa (Koawin est ): 11.762

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

Mackay model : 0.000753

Octanol/air (Koa) model: 0.142

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0265

Mackay model : 0.0568

Octanol/air (Koa) model: 0.919

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 192.8209 E-12 cm3/molecule-sec

Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.666 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0416 (Junge-Pankow, Mackay avg)

0.919 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4785 L/kg (MCI method)

Log Koc: 3.680 (MCI method)

Koc : 1.923E+004 L/kg (Kow method)

Log Koc: 4.284 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.194E-003 L/mol-sec

Kb Half-Life at pH 8: 6.875 years

Kb Half-Life at pH 7: 68.753 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.777 (BCF = 5982 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1017 days (HL = 1.264 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.591 (BCF = 390)

Log BAF Arnot-Gobas method (upper trophic) = 2.647 (BAF = 443.5)

log Kow used: 6.23 (estimated)

Volatilization from Water:

Henry LC: 6.43E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.506E+005 hours (6273 days)

Half-Life from Model Lake : 1.643E+006 hours (6.844E+004 days)

Removal In Wastewater Treatment:

Total removal: 92.92 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.15 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 0.0135 0.432 1000

Water 15.3 900 1000

Soil 80.8 1.8e+003 1000

Sediment 3.89 8.1e+003 0

Persistence Time: 1.25e+003 hr

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