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: 1119-63-7

SMILES : CC(C)CCCCCCCC(=O)O

CHEM :

MOL FOR: C11 H22 O2

MOL WT : 186.30

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 4.43

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

Boiling Pt (deg C): 285.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 69.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00164 (Modified Grain method)

VP (Pa, 25 deg C) : 0.219 (Modified Grain method)

Subcooled liquid VP: 0.00431 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 20.85

log Kow used: 4.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 58.885 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 7.01E-006 atm-m3/mole (7.11E-001 Pa-m3/mole)

Group Method: 7.92E-006 atm-m3/mole (8.02E-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: 1.928E-005 atm-m3/mole (1.954E+000 Pa-m3/mole)

VP: 0.00164 mm Hg (source: MPBPVP)

WS: 20.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.43 (KowWin est)

Log Kaw used: -3.543 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.973

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7315

Biowin2 (Non-Linear Model) : 0.7323

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1521 (weeks )

Biowin4 (Primary Survey Model) : 3.9645 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6351

Biowin6 (MITI Non-Linear Model): 0.7734

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8798

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): 0.575 Pa (0.00431 mm Hg)

Log Koa (Koawin est ): 7.973

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

Mackay model : 5.22E-006

Octanol/air (Koa) model: 2.31E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000189

Mackay model : 0.000417

Octanol/air (Koa) model: 0.00184

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.5807 E-12 cm3/molecule-sec

Half-Life = 0.850 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.202 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000303 (Junge-Pankow, Mackay avg)

0.00184 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 147.4 L/kg (MCI method)

Log Koc: 2.168 (MCI method)

Koc : 403.7 L/kg (Kow method)

Log Koc: 2.606 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1963 days (HL = 1.571 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.727 (BCF = 533.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.728 (BAF = 535.1)

log Kow used: 4.43 (estimated)

Volatilization from Water:

Henry LC: 7.92E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 102.3 hours (4.262 days)

Half-Life from Model Lake : 1230 hours (51.27 days)

Removal In Wastewater Treatment:

Total removal: 52.43 percent

Total biodegradation: 0.49 percent

Total sludge adsorption: 51.74 percent

Total to Air: 0.20 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.74 20.4 1000

Water 26.6 360 1000

Soil 71.5 720 1000

Sediment 0.203 3.24e+003 0

Persistence Time: 448 hr

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