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: 005579-78-2


CHEM : 2-Oxepanone, 7-butyl-

MOL FOR: C10 H18 O2

MOL WT : 170.25

------------------------------ 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) = 2.57

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

Boiling Pt (deg C): 284.60 (Adapted Stein & Brown method)

Melting Pt (deg C): 17.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0044 (Modified Grain method)

VP (Pa, 25 deg C) : 0.587 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 393.8

log Kow used: 2.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 187.01 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 5.62E-004 atm-m3/mole (5.69E+001 Pa-m3/mole)

Group Method: 2.39E-004 atm-m3/mole (2.42E+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: 2.503E-006 atm-m3/mole (2.536E-001 Pa-m3/mole)

VP: 0.0044 mm Hg (source: MPBPVP)

WS: 394 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.57 (KowWin est)

Log Kaw used: -1.639 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.209

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9491

Biowin2 (Non-Linear Model) : 0.9985

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2615 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1001 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7894

Biowin6 (MITI Non-Linear Model): 0.8986

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2480

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): 0.587 Pa (0.0044 mm Hg)

Log Koa (Koawin est ): 4.209

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

Mackay model : 5.11E-006

Octanol/air (Koa) model: 3.97E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000185

Mackay model : 0.000409

Octanol/air (Koa) model: 3.18E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.4335 E-12 cm3/molecule-sec

Half-Life = 0.796 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.555 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000297 (Junge-Pankow, Mackay avg)

3.18E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 218.7 L/kg (MCI method)

Log Koc: 2.340 (MCI method)

Koc : 191 L/kg (Kow method)

Log Koc: 2.281 (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 = 1.361 (BCF = 22.95 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1958 days (HL = 0.06371 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.170 (BCF = 14.79)

Log BAF Arnot-Gobas method (upper trophic) = 1.170 (BAF = 14.79)

log Kow used: 2.57 (estimated)

Volatilization from Water:

Henry LC: 0.000239 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.528 hours

Half-Life from Model Lake : 158.8 hours (6.617 days)

Removal In Wastewater Treatment:

Total removal: 13.12 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.99 percent

Total to Air: 10.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.83 19.1 1000

Water 24.9 208 1000

Soil 71.1 416 1000

Sediment 0.205 1.87e+003 0

Persistence Time: 248 hr

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