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: 036789-59-0

SMILES : C1(C)=CCC(CCOC(=O)C)C1(C)C

CHEM :

MOL FOR: C12 H20 O2

MOL WT : 196.29

------------------------------ 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) = 4.34

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

Boiling Pt (deg C): 240.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0376 (Modified Grain method)

VP (Pa, 25 deg C) : 5.02 (Modified Grain method)

Subcooled liquid VP: 0.0437 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 9.035

log Kow used: 4.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 39.159 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.03E-003 atm-m3/mole (1.04E+002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.075E-003 atm-m3/mole (1.089E+002 Pa-m3/mole)

VP: 0.0376 mm Hg (source: MPBPVP)

WS: 9.04 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.34 (KowWin est)

Log Kaw used: -1.376 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.716

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6443

Biowin2 (Non-Linear Model) : 0.9294

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6401 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6784

Biowin6 (MITI Non-Linear Model): 0.6849

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2533

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): 5.83 Pa (0.0437 mm Hg)

Log Koa (Koawin est ): 5.716

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

Mackay model : 5.15E-007

Octanol/air (Koa) model: 1.28E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.86E-005

Mackay model : 4.12E-005

Octanol/air (Koa) model: 1.02E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 93.7096 E-12 cm3/molecule-sec

Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.370 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):

2.99E-005 (Junge-Pankow, Mackay avg)

1.02E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 458.4 L/kg (MCI method)

Log Koc: 2.661 (MCI method)

Koc : 1820 L/kg (Kow method)

Log Koc: 3.260 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec

Kb Half-Life at pH 8: 78.232 days

Kb Half-Life at pH 7: 2.142 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.529 (BCF = 337.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5299 days (HL = 0.2952 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.076 (BCF = 119.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.076 (BAF = 119.2)

log Kow used: 4.34 (estimated)

Volatilization from Water:

Henry LC: 0.00103 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.226 hours

Half-Life from Model Lake : 141.8 hours (5.907 days)

Removal In Wastewater Treatment:

Total removal: 59.32 percent

Total biodegradation: 0.37 percent

Total sludge adsorption: 42.55 percent

Total to Air: 16.40 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.289 1.58 1000

Water 17.4 900 1000

Soil 81.9 1.8e+003 1000

Sediment 0.441 8.1e+003 0

Persistence Time: 520 hr

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