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: 7534-94-3

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

CHEM : 2-Propenoic acid, 2-methyl-, 1,7,7-trimethylbicyclo 2.2.1 hept-2-yl e

ster, exo-

MOL FOR: C14 H22 O2

MOL WT : 222.33

------------------------------ EPI SUMMARY (v4.10) --------------------------

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 4.76

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

Boiling Pt (deg C): 255.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 54.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0108 (Modified Grain method)

VP (Pa, 25 deg C) : 1.44 (Modified Grain method)

Subcooled liquid VP: 0.02 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.886

log Kow used: 4.76 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.9047 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.61E-004 atm-m3/mole (3.66E+001 Pa-m3/mole)

Group Method: 2.39E-004 atm-m3/mole (2.42E+001 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: 1.095E-003 atm-m3/mole (1.109E+002 Pa-m3/mole)

VP: 0.0108 mm Hg (source: MPBPVP)

WS: 2.89 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.76 (KowWin est)

Log Kaw used: -1.831 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.591

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4480

Biowin2 (Non-Linear Model) : 0.6189

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4238 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4490 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6278

Biowin6 (MITI Non-Linear Model): 0.4842

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4070

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): 2.67 Pa (0.02 mm Hg)

Log Koa (Koawin est ): 6.591

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

Mackay model : 1.13E-006

Octanol/air (Koa) model: 9.57E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.06E-005

Mackay model : 9E-005

Octanol/air (Koa) model: 7.66E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.8251 E-12 cm3/molecule-sec

Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.970 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

6.53E-005 (Junge-Pankow, Mackay avg)

7.66E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1264 L/kg (MCI method)

Log Koc: 3.102 (MCI method)

Koc : 3107 L/kg (Kow method)

Log Koc: 3.492 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.539E-003 L/mol-sec

Kb Half-Life at pH 8: 8.650 years

Kb Half-Life at pH 7: 86.495 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.807 (BCF = 641.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1378 days (HL = 1.373 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.717 (BCF = 521.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.720 (BAF = 524.4)

log Kow used: 4.76 (estimated)

Volatilization from Water:

Henry LC: 0.000239 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.174 hours

Half-Life from Model Lake : 181.5 hours (7.561 days)

Removal In Wastewater Treatment:

Total removal: 70.21 percent

Total biodegradation: 0.59 percent

Total sludge adsorption: 66.69 percent

Total to Air: 2.93 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.506 7.04 1000

Water 12.5 900 1000

Soil 86.1 1.8e+003 1000

Sediment 0.879 8.1e+003 0

Persistence Time: 907 hr

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