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: 5888-33-5

SMILES : O=C(OC(C(C(C1C2)(C)C)(C2)C)C1)C=C

CHEM : 2-Propenoic acid, 1,7,7-trimethylbicyclo 2.2.1 hept-2-yl ester, exo-

MOL FOR: C13 H20 O2

MOL WT : 208.30

------------------------------ 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) = 4.21

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

Boiling Pt (deg C): 242.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 43.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0077 (Modified Grain method)

VP (Pa, 25 deg C) : 1.03 (Modified Grain method)

MP (exp database): 97 deg C

BP (exp database): 120 @ 15 mm Hg deg C

Subcooled liquid VP: 0.0385 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 10.04

log Kow used: 4.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13.555 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.30E-004 atm-m3/mole (2.33E+001 Pa-m3/mole)

Group Method: 3.79E-005 atm-m3/mole (3.84E+000 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: 2.102E-004 atm-m3/mole (2.130E+001 Pa-m3/mole)

VP: 0.0077 mm Hg (source: MPBPVP)

WS: 10 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.21 (KowWin est)

Log Kaw used: -2.027 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.237

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4547

Biowin2 (Non-Linear Model) : 0.6646

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4548 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4693 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6753

Biowin6 (MITI Non-Linear Model): 0.5868

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4009

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): 5.13 Pa (0.0385 mm Hg)

Log Koa (Koawin est ): 6.237

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

Mackay model : 5.84E-007

Octanol/air (Koa) model: 4.24E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.11E-005

Mackay model : 4.68E-005

Octanol/air (Koa) model: 3.39E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.9041 E-12 cm3/molecule-sec

Half-Life = 0.633 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.593 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

3.39E-005 (Junge-Pankow, Mackay avg)

3.39E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 808.3 L/kg (MCI method)

Log Koc: 2.908 (MCI method)

Koc : 1542 L/kg (Kow method)

Log Koc: 3.188 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.928E-002 L/mol-sec

Kb Half-Life at pH 8: 1.139 years

Kb Half-Life at pH 7: 11.392 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.446 (BCF = 279.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1407 days (HL = 0.7232 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.414 (BCF = 259.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.414 (BAF = 259.5)

log Kow used: 4.21 (estimated)

Volatilization from Water:

Henry LC: 3.79E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 23.77 hours

Half-Life from Model Lake : 380.3 hours (15.85 days)

Removal In Wastewater Treatment:

Total removal: 41.36 percent

Total biodegradation: 0.40 percent

Total sludge adsorption: 39.79 percent

Total to Air: 1.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.658 13.8 1000

Water 16.5 900 1000

Soil 82.1 1.8e+003 1000

Sediment 0.737 8.1e+003 0

Persistence Time: 996 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy