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: 006222-35-1

SMILES : C1(OC(=O)CC)CCCCC1

CHEM :

MOL FOR: C9 H16 O2

MOL WT : 156.23

------------------------------ 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) = 3.13

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

Boiling Pt (deg C): 199.79 (Adapted Stein & Brown method)

Melting Pt (deg C): -14.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.511 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 68.1 (Mean VP of Antoine & Grain methods)

BP (exp database): 193 deg C

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

Water Solubility at 25 deg C (mg/L): 150

log Kow used: 3.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 950.02 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.23E-004 atm-m3/mole (4.29E+001 Pa-m3/mole)

Group Method: 1.69E-004 atm-m3/mole (1.71E+001 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: 7.003E-004 atm-m3/mole (7.096E+001 Pa-m3/mole)

VP: 0.511 mm Hg (source: MPBPVP)

WS: 150 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.13 (KowWin est)

Log Kaw used: -1.762 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.892

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8474

Biowin2 (Non-Linear Model) : 0.9924

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9941 (weeks )

Biowin4 (Primary Survey Model) : 3.8513 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7520

Biowin6 (MITI Non-Linear Model): 0.8769

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3937

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): 62.1 Pa (0.466 mm Hg)

Log Koa (Koawin est ): 4.892

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

Mackay model : 4.83E-008

Octanol/air (Koa) model: 1.91E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.74E-006

Mackay model : 3.86E-006

Octanol/air (Koa) model: 1.53E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.2181 E-12 cm3/molecule-sec

Half-Life = 0.875 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.505 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.8E-006 (Junge-Pankow, Mackay avg)

1.53E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 120 L/kg (MCI method)

Log Koc: 2.079 (MCI method)

Koc : 389.8 L/kg (Kow method)

Log Koc: 2.591 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.544E-002 L/mol-sec

Kb Half-Life at pH 8: 315.342 days

Kb Half-Life at pH 7: 8.634 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.735 (BCF = 54.29 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9719 days (HL = 0.1067 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.528 (BCF = 33.77)

Log BAF Arnot-Gobas method (upper trophic) = 1.528 (BAF = 33.77)

log Kow used: 3.13 (estimated)

Volatilization from Water:

Henry LC: 0.000169 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.606 hours

Half-Life from Model Lake : 166 hours (6.915 days)

Removal In Wastewater Treatment:

Total removal: 13.91 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.55 percent

Total to Air: 7.24 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.08 21 1000

Water 24.8 360 1000

Soil 71.9 720 1000

Sediment 0.164 3.24e+003 0

Persistence Time: 364 hr

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