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:

SMILES : C1CCCC2CC2CCCCCCC(=O)CCC1

CHEM :

MOL FOR: C17 H30 O1

MOL WT : 250.43

------------------------------ 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) = 6.27

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

Boiling Pt (deg C): 347.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.81E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0118 (Modified Grain method)

Subcooled liquid VP: 0.000305 mm Hg (25 deg C, Mod-Grain method)

: 0.0407 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1043

log Kow used: 6.27 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.371 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 5.09E-004 atm-m3/mole (5.15E+001 Pa-m3/mole)

Group Method: 9.52E-005 atm-m3/mole (9.64E+000 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: 2.783E-004 atm-m3/mole (2.820E+001 Pa-m3/mole)

VP: 8.81E-005 mm Hg (source: MPBPVP)

WS: 0.104 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.27 (KowWin est)

Log Kaw used: -1.682 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.952

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6352

Biowin2 (Non-Linear Model) : 0.2689

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6233 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4642 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3859

Biowin6 (MITI Non-Linear Model): 0.3062

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1571

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0407 Pa (0.000305 mm Hg)

Log Koa (Koawin est ): 7.952

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

Mackay model : 7.38E-005

Octanol/air (Koa) model: 2.2E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00266

Mackay model : 0.00587

Octanol/air (Koa) model: 0.00176

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.5741 E-12 cm3/molecule-sec

Half-Life = 0.454 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.445 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00426 (Junge-Pankow, Mackay avg)

0.00176 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.229E+004 L/kg (MCI method)

Log Koc: 4.090 (MCI method)

Koc : 3.88E+004 L/kg (Kow method)

Log Koc: 4.589 (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 = 3.803 (BCF = 6354 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.5877 days (HL = 38.7 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.876 (BCF = 7518)

Log BAF Arnot-Gobas method (upper trophic) = 5.541 (BAF = 3.475e+005)

log Kow used: 6.27 (estimated)

Volatilization from Water:

Henry LC: 9.52E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 11.35 hours

Half-Life from Model Lake : 256.5 hours (10.69 days)

Removal In Wastewater Treatment:

Total removal: 93.03 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.20 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.519 10.9 1000

Water 12.5 900 1000

Soil 78.9 1.8e+003 1000

Sediment 8.13 8.1e+003 0

Persistence Time: 1.09e+003 hr

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