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: 13429-27-1

SMILES : CCCCCCCCCCCCCC(=O)O(K)

CHEM :

MOL FOR: C14 H27 O2 K1

MOL WT : 266.47

------------------------------ 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) = 2.17

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

Boiling Pt (deg C): 531.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 227.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.91E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 3.88E-009 (Modified Grain method)

Subcooled liquid VP: 4.32E-009 mm Hg (25 deg C, Mod-Grain method)

: 5.76E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 268.8

log Kow used: 2.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.30557 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 : Incomplete

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: 3.796E-014 atm-m3/mole (3.846E-009 Pa-m3/mole)

VP: 2.91E-011 mm Hg (source: MPBPVP)

WS: 269 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8199

Biowin2 (Non-Linear Model) : 0.9049

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3574 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1729 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8073

Biowin6 (MITI Non-Linear Model): 0.9038

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9374

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): 5.76E-007 Pa (4.32E-009 mm Hg)

Log Koa (): not available

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

Mackay model : 5.21

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.995

Mackay model : 0.998

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.8027 E-12 cm3/molecule-sec

Half-Life = 0.677 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.122 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.996 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1060 L/kg (MCI method)

Log Koc: 3.025 (MCI method)

Koc : 22.7 L/kg (Kow method)

Log Koc: 1.356 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2270 days (HL = 1.686 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.741 (BCF = 551.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.815 (BAF = 653.1)

log Kow used: 6.11 (expkow database)

Volatilization from Water:

Henry LC: 3.8E-014 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 2.518E+010 hours (1.049E+009 days)

Half-Life from Model Lake : 2.747E+011 hours (1.145E+010 days)

Removal In Wastewater Treatment:

Total removal: 2.44 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.34 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.000344 16.2 1000

Water 18.3 208 1000

Soil 81.2 416 1000

Sediment 0.47 1.87e+003 0

Persistence Time: 466 hr

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