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: 71617-11-3

SMILES : CCCCCCC(=O)OC(C)(C=C)CCC=C(C)C

CHEM : 3,7-dimethylocta-1,6-dien-3-yl heptanoate

MOL FOR: C17 H30 O2

MOL WT : 266.43

------------------------------ 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) = 6.84

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

Boiling Pt (deg C): 310.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 41.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000803 (Modified Grain method)

VP (Pa, 25 deg C) : 0.107 (Modified Grain method)

Subcooled liquid VP: 0.00112 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.02746

log Kow used: 6.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.11384 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 7.16E-003 atm-m3/mole (7.26E+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: 1.025E-002 atm-m3/mole (1.039E+003 Pa-m3/mole)

VP: 0.000803 mm Hg (source: MPBPVP)

WS: 0.0275 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.84 (KowWin est)

Log Kaw used: -0.534 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.374

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7194

Biowin2 (Non-Linear Model) : 0.9685

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8368 (weeks )

Biowin4 (Primary Survey Model) : 3.8079 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7032

Biowin6 (MITI Non-Linear Model): 0.7063

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0745

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): 0.149 Pa (0.00112 mm Hg)

Log Koa (Koawin est ): 7.374

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

Mackay model : 2.01E-005

Octanol/air (Koa) model: 5.81E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000725

Mackay model : 0.0016

Octanol/air (Koa) model: 0.000464

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 122.1125 E-12 cm3/molecule-sec

Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.051 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.222 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00116 (Junge-Pankow, Mackay avg)

0.000464 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9098 L/kg (MCI method)

Log Koc: 3.959 (MCI method)

Koc : 4.395E+004 L/kg (Kow method)

Log Koc: 4.643 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.391E-002 L/mol-sec

Kb Half-Life at pH 8: 335.569 days

Kb Half-Life at pH 7: 9.187 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.807 (BCF = 641.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4029 days (HL = 2.529 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.625 (BCF = 421.8)

Log BAF Arnot-Gobas method (upper trophic) = 3.088 (BAF = 1225)

log Kow used: 6.84 (estimated)

Volatilization from Water:

Henry LC: 0.00716 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.799 hours

Half-Life from Model Lake : 156.5 hours (6.521 days)

Removal In Wastewater Treatment:

Total removal: 93.88 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.35 percent

Total to Air: 0.77 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0899 0.489 1000

Water 18.1 360 1000

Soil 78.2 720 1000

Sediment 3.67 3.24e+003 0

Persistence Time: 389 hr

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