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 Number: 39481-28-2

SMILES : CCCCCCC(=O)OCc1ccco1

CHEM : furan-2-ylmethyl heptanoate

MOL FOR: C12 H18 O3

MOL WT : 210.28

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.91

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

Boiling Pt (deg C): 273.39 (Adapted Stein & Brown method)

Melting Pt (deg C): 47.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00489 (Modified Grain method)

VP (Pa, 25 deg C) : 0.651 (Modified Grain method)

Subcooled liquid VP: 0.00792 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 17.87

log Kow used: 3.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 26.521 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.82E-005 atm-m3/mole (5.90E+000 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: 7.571E-005 atm-m3/mole (7.672E+000 Pa-m3/mole)

VP: 0.00489 mm Hg (source: MPBPVP)

WS: 17.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.91 (KowWin est)

Log Kaw used: -2.624 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.534

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9300

Biowin2 (Non-Linear Model) : 0.9974

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1730 (weeks )

Biowin4 (Primary Survey Model) : 4.0424 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6468

Biowin6 (MITI Non-Linear Model): 0.7865

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4470

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.06 Pa (0.00792 mm Hg)

Log Koa (Koawin est ): 6.534

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

Mackay model : 2.84E-006

Octanol/air (Koa) model: 8.39E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000103

Mackay model : 0.000227

Octanol/air (Koa) model: 6.72E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 108.0422 E-12 cm3/molecule-sec

Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.188 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000165 (Junge-Pankow, Mackay avg)

6.72E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1324 L/kg (MCI method)

Log Koc: 3.122 (MCI method)

Koc : 1053 L/kg (Kow method)

Log Koc: 3.022 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.184E+000 L/mol-sec

Kb Half-Life at pH 8: 6.775 days

Kb Half-Life at pH 7: 67.746 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.244 (BCF = 175.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1306 days (HL = 0.07403 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.492 (BCF = 31.01)

Log BAF Arnot-Gobas method (upper trophic) = 1.492 (BAF = 31.01)

log Kow used: 3.91 (estimated)

Volatilization from Water:

Henry LC: 5.82E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 16.07 hours

Half-Life from Model Lake : 296.9 hours (12.37 days)

Removal In Wastewater Treatment:

Total removal: 28.03 percent

Total biodegradation: 0.28 percent

Total sludge adsorption: 25.53 percent

Total to Air: 2.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.286 2.38 1000

Water 22.2 360 1000

Soil 76.6 720 1000

Sediment 1 3.24e+003 0

Persistence Time: 445 hr

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