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: 2658-82-4

SMILES : CC(C)C1CC2(C(=O)CCCC2(CC1OC(=O)C)C)C

CHEM :

MOL FOR: C17 H28 O3

MOL WT : 280.41

------------------------------ 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) = 4.19

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

Boiling Pt (deg C): 340.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 111.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.08E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0041 (Modified Grain method)

Subcooled liquid VP: 0.00022 mm Hg (25 deg C, Mod-Grain method)

: 0.0293 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.215

log Kow used: 4.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 21.312 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 6.87E-007 atm-m3/mole (6.96E-002 Pa-m3/mole)

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: 2.696E-006 atm-m3/mole (2.732E-001 Pa-m3/mole)

VP: 3.08E-005 mm Hg (source: MPBPVP)

WS: 4.21 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.19 (KowWin est)

Log Kaw used: -4.551 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.741

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4272

Biowin2 (Non-Linear Model) : 0.3115

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2730 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3430 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5495

Biowin6 (MITI Non-Linear Model): 0.3611

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1373

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): 0.0293 Pa (0.00022 mm Hg)

Log Koa (Koawin est ): 8.741

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

Mackay model : 0.000102

Octanol/air (Koa) model: 0.000135

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00368

Mackay model : 0.00812

Octanol/air (Koa) model: 0.0107

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.4152 E-12 cm3/molecule-sec

Half-Life = 0.438 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.257 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0059 (Junge-Pankow, Mackay avg)

0.0107 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 926.1 L/kg (MCI method)

Log Koc: 2.967 (MCI method)

Koc : 2359 L/kg (Kow method)

Log Koc: 3.373 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec

Kb Half-Life at pH 8: 266.184 days

Kb Half-Life at pH 7: 7.288 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.431 (BCF = 269.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3176 days (HL = 0.4812 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.259 (BCF = 181.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.259 (BAF = 181.4)

log Kow used: 4.19 (estimated)

Volatilization from Water:

Henry LC: 6.87E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1429 hours (59.53 days)

Half-Life from Model Lake : 1.573E+004 hours (655.3 days)

Removal In Wastewater Treatment:

Total removal: 39.43 percent

Total biodegradation: 0.39 percent

Total sludge adsorption: 39.01 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.387 10.5 1000

Water 18 900 1000

Soil 80.7 1.8e+003 1000

Sediment 0.921 8.1e+003 0

Persistence Time: 1.08e+003 hr

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