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: 7373-13-9

SMILES : CCCCCCCCCCCCCCCCC(=O)C

CHEM : octadecan-2-one

MOL FOR: C18 H36 O1

MOL WT : 268.49

------------------------------ 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) = 7.13

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

Boiling Pt (deg C): 333.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 75.20 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000217 (Modified Grain method)

VP (Pa, 25 deg C) : 0.029 (Modified Grain method)

Subcooled liquid VP: 0.00065 mm Hg (25 deg C, Mod-Grain method)

: 0.0866 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.01514

log Kow used: 7.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.010889 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.47E-003 atm-m3/mole (3.52E+002 Pa-m3/mole)

Group Method: 7.05E-003 atm-m3/mole (7.15E+002 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: 5.063E-003 atm-m3/mole (5.131E+002 Pa-m3/mole)

VP: 0.000217 mm Hg (source: MPBPVP)

WS: 0.0151 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.13 (KowWin est)

Log Kaw used: -0.848 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.978

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7350

Biowin2 (Non-Linear Model) : 0.6426

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8817 (weeks )

Biowin4 (Primary Survey Model) : 3.7072 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7732

Biowin6 (MITI Non-Linear Model): 0.8899

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3572

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): 0.0867 Pa (0.00065 mm Hg)

Log Koa (Koawin est ): 7.978

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

Mackay model : 3.46E-005

Octanol/air (Koa) model: 2.33E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00125

Mackay model : 0.00276

Octanol/air (Koa) model: 0.00186

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.7167 E-12 cm3/molecule-sec

Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.412 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00201 (Junge-Pankow, Mackay avg)

0.00186 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.01E+004 L/kg (MCI method)

Log Koc: 4.303 (MCI method)

Koc : 1.16E+005 L/kg (Kow method)

Log Koc: 5.065 (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 v3.00):

Log BCF from regression-based method = 3.463 (BCF = 2904 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6733 days (HL = 4.713 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.692 (BCF = 492)

Log BAF Arnot-Gobas method (upper trophic) = 3.748 (BAF = 5597)

log Kow used: 7.13 (estimated)

Volatilization from Water:

Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.808 hours

Half-Life from Model Lake : 157.1 hours (6.547 days)

Removal In Wastewater Treatment:

Total removal: 93.95 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.79 percent

Total to Air: 0.39 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.43 10.8 1000

Water 17.4 360 1000

Soil 75.1 720 1000

Sediment 6.12 3.24e+003 0

Persistence Time: 434 hr

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