BT

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: 067801-23-4

SMILES : O=C(OC(C(CCC1C)C(C)C)C1)C(=CC)C

CHEM : 2-Butenoic acid, 2-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl este

r

MOL FOR: C15 H26 O2

MOL WT : 238.37

------------------------------ 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) = 5.70

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

Boiling Pt (deg C): 285.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00413 (Modified Grain method)

VP (Pa, 25 deg C) : 0.551 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.3708

log Kow used: 5.70 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.7554 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Methacrylates

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

Bond Method : 1.28E-003 atm-m3/mole (1.30E+002 Pa-m3/mole)

Group Method: 2.03E-003 atm-m3/mole (2.06E+002 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: 3.493E-003 atm-m3/mole (3.540E+002 Pa-m3/mole)

VP: 0.00413 mm Hg (source: MPBPVP)

WS: 0.371 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.70 (KowWin est)

Log Kaw used: -1.281 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.981

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8082

Biowin2 (Non-Linear Model) : 0.9760

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8126 (weeks )

Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4008

Biowin6 (MITI Non-Linear Model): 0.1733

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1290

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): 0.551 Pa (0.00413 mm Hg)

Log Koa (Koawin est ): 6.981

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

Mackay model : 5.45E-006

Octanol/air (Koa) model: 2.35E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000197

Mackay model : 0.000436

Octanol/air (Koa) model: 0.000188

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 49.0553 E-12 cm3/molecule-sec

Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.616 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.000316 (Junge-Pankow, Mackay avg)

0.000188 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2805 L/kg (MCI method)

Log Koc: 3.448 (MCI method)

Koc : 1.029E+004 L/kg (Kow method)

Log Koc: 4.012 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.874E-004 L/mol-sec

Kb Half-Life at pH 8: 45.060 years

Kb Half-Life at pH 7: 450.601 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.429 (BCF = 2683 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3030 days (HL = 2.009 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.872 (BCF = 745.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.915 (BAF = 822.2)

log Kow used: 5.70 (estimated)

Volatilization from Water:

Henry LC: 0.00203 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.021 hours

Half-Life from Model Lake : 151.5 hours (6.313 days)

Removal In Wastewater Treatment:

Total removal: 90.99 percent

Total biodegradation: 0.72 percent

Total sludge adsorption: 87.37 percent

Total to Air: 2.90 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.412 2.17 1000

Water 17.3 360 1000

Soil 80.8 720 1000

Sediment 1.51 3.24e+003 0

Persistence Time: 379 hr

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