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: 010486-14-3

SMILES : O=C(OCCC(CCCC(=C)C)C)Cc(cccc1)c1

CHEM : Benzeneacetic acid, 3,7-dimethyl-7-octenyl ester, (-)-

MOL FOR: C18 H26 O2

MOL WT : 274.41

------------------------------ 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) = 6.35

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

Boiling Pt (deg C): 340.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 71.40 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.97E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0106 (Modified Grain method)

Subcooled liquid VP: 0.000218 mm Hg (25 deg C, Mod-Grain method)

: 0.0291 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.06551

log Kow used: 6.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.064184 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.59E-004 atm-m3/mole (1.62E+001 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: 4.393E-004 atm-m3/mole (4.451E+001 Pa-m3/mole)

VP: 7.97E-005 mm Hg (source: MPBPVP)

WS: 0.0655 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.35 (KowWin est)

Log Kaw used: -2.187 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.537

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9738

Biowin2 (Non-Linear Model) : 0.9962

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6801 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6172 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4345

Biowin6 (MITI Non-Linear Model): 0.4182

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2851

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): 0.0291 Pa (0.000218 mm Hg)

Log Koa (Koawin est ): 8.537

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

Mackay model : 0.000103

Octanol/air (Koa) model: 8.45E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00371

Mackay model : 0.00819

Octanol/air (Koa) model: 0.00672

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 65.3881 E-12 cm3/molecule-sec

Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.963 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.00595 (Junge-Pankow, Mackay avg)

0.00672 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.97E+004 L/kg (MCI method)

Log Koc: 4.294 (MCI method)

Koc : 2.354E+004 L/kg (Kow method)

Log Koc: 4.372 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.719E-001 L/mol-sec

Kb Half-Life at pH 8: 46.664 days

Kb Half-Life at pH 7: 1.278 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.855 (BCF = 7158 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2904 days (HL = 0.5124 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.171 (BCF = 148.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.184 (BAF = 152.6)

log Kow used: 6.35 (estimated)

Volatilization from Water:

Henry LC: 0.000159 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.79 hours

Half-Life from Model Lake : 223.9 hours (9.329 days)

Removal In Wastewater Treatment:

Total removal: 93.20 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.36 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.182 3.35 1000

Water 11 900 1000

Soil 77.6 1.8e+003 1000

Sediment 11.2 8.1e+003 0

Persistence Time: 1.11e+003 hr

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