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: 065405-76-7

SMILES : O=C(OCCC=CCC)c(c(N)ccc1)c1

CHEM : 3-Hexen-1-ol, 2-aminobenzoate, (Z)-

MOL FOR: C13 H17 N1 O2

MOL WT : 219.29

------------------------------ 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) = 4.51

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

Boiling Pt (deg C): 339.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 103.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.9E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0052 (Modified Grain method)

Subcooled liquid VP: 0.000229 mm Hg (25 deg C, Mod-Grain method)

: 0.0305 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.933

log Kow used: 4.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 37.831 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 : 4.45E-008 atm-m3/mole (4.51E-003 Pa-m3/mole)

Group Method: 1.04E-008 atm-m3/mole (1.06E-003 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: 2.281E-006 atm-m3/mole (2.311E-001 Pa-m3/mole)

VP: 3.9E-005 mm Hg (source: MPBPVP)

WS: 4.93 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.51 (KowWin est)

Log Kaw used: -5.740 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.250

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6920

Biowin2 (Non-Linear Model) : 0.9804

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0182 (weeks )

Biowin4 (Primary Survey Model) : 3.9210 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4397

Biowin6 (MITI Non-Linear Model): 0.3231

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1180

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): 0.0305 Pa (0.000229 mm Hg)

Log Koa (Koawin est ): 10.250

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

Mackay model : 9.83E-005

Octanol/air (Koa) model: 0.00437

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00354

Mackay model : 0.0078

Octanol/air (Koa) model: 0.259

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 95.2867 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 102.8867 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.347 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.248 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00567 (Junge-Pankow, Mackay avg)

0.259 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 663.9 L/kg (MCI method)

Log Koc: 2.822 (MCI method)

Koc : 2150 L/kg (Kow method)

Log Koc: 3.333 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.941E-002 L/mol-sec

Kb Half-Life at pH 8: 272.761 days

Kb Half-Life at pH 7: 7.468 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.640 (BCF = 436.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5769 days (HL = 0.2649 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.038 (BCF = 109.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.038 (BAF = 109.2)

log Kow used: 4.51 (estimated)

Volatilization from Water:

Henry LC: 1.04E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8.337E+004 hours (3474 days)

Half-Life from Model Lake : 9.096E+005 hours (3.79E+004 days)

Removal In Wastewater Treatment:

Total removal: 56.55 percent

Total biodegradation: 0.53 percent

Total sludge adsorption: 56.03 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 0.0727 1.19 1000

Water 21.6 360 1000

Soil 77.7 720 1000

Sediment 0.538 3.24e+003 0

Persistence Time: 551 hr

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