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: 699-61-6

SMILES : O=C1CCC2(O1)CCCCC2

CHEM : 1-Oxaspiro[4.5]decan-2-one

MOL FOR: C9 H14 O2

MOL WT : 154.21

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 1.93

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

Boiling Pt (deg C): 267.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 29.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00978 (Modified Grain method)

VP (Pa, 25 deg C) : 1.3 (Modified Grain method)

Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1647

log Kow used: 1.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1317.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.87E-004 atm-m3/mole (1.89E+001 Pa-m3/mole)

Group Method: 1.25E-005 atm-m3/mole (1.27E+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: 1.205E-006 atm-m3/mole (1.221E-001 Pa-m3/mole)

VP: 0.00978 mm Hg (source: MPBPVP)

WS: 1.65E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.93 (KowWin est)

Log Kaw used: -2.117 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.047

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6644

Biowin2 (Non-Linear Model) : 0.9599

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7865 (weeks )

Biowin4 (Primary Survey Model) : 3.7008 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8028

Biowin6 (MITI Non-Linear Model): 0.9292

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1664

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): 1.44 Pa (0.0108 mm Hg)

Log Koa (Koawin est ): 4.047

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

Mackay model : 2.08E-006

Octanol/air (Koa) model: 2.74E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.52E-005

Mackay model : 0.000167

Octanol/air (Koa) model: 2.19E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.1975 E-12 cm3/molecule-sec

Half-Life = 1.305 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.657 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000121 (Junge-Pankow, Mackay avg)

2.19E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 117.5 L/kg (MCI method)

Log Koc: 2.070 (MCI method)

Koc : 84.54 L/kg (Kow method)

Log Koc: 1.927 (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 = 0.938 (BCF = 8.666 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0781 days (HL = 0.08354 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.827 (BCF = 6.708)

Log BAF Arnot-Gobas method (upper trophic) = 0.827 (BAF = 6.708)

log Kow used: 1.93 (estimated)

Volatilization from Water:

Henry LC: 1.25E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 59.43 hours (2.476 days)

Half-Life from Model Lake : 752.5 hours (31.35 days)

Removal In Wastewater Treatment:

Total removal: 2.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.08 percent

Total to Air: 0.69 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.46 31.3 1000

Water 26.9 360 1000

Soil 70.4 720 1000

Sediment 0.175 3.24e+003 0

Persistence Time: 443 hr

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