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 Num: 017283-81-7

SMILES : O=C(CCC(=C(CCC1)C)C1(C)C)C

CHEM : 2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

MOL FOR: C13 H22 O1

MOL WT : 194.32

------------------------------ 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) = 4.35

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

Boiling Pt (deg C): 257.70 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0162 (Modified Grain method)

VP (Pa, 25 deg C) : 2.15 (Modified Grain method)

Subcooled liquid VP: 0.0296 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 9.017

log Kow used: 4.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 86.341 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.55E-004 atm-m3/mole (4.61E+001 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: 4.594E-004 atm-m3/mole (4.655E+001 Pa-m3/mole)

VP: 0.0162 mm Hg (source: MPBPVP)

WS: 9.02 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.35 (KowWin est)

Log Kaw used: -1.730 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.080

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4779

Biowin2 (Non-Linear Model) : 0.1271

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5351 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3917 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4791

Biowin6 (MITI Non-Linear Model): 0.4488

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5164

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): 3.95 Pa (0.0296 mm Hg)

Log Koa (Koawin est ): 6.080

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

Mackay model : 7.6E-007

Octanol/air (Koa) model: 2.95E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.75E-005

Mackay model : 6.08E-005

Octanol/air (Koa) model: 2.36E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 119.0517 E-12 cm3/molecule-sec

Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.078 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec

Half-Life = 0.024 Days (at 7E11 mol/cm3)

Half-Life = 34.337 Min

Fraction sorbed to airborne particulates (phi):

4.41E-005 (Junge-Pankow, Mackay avg)

2.36E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 666.7 L/kg (MCI method)

Log Koc: 2.824 (MCI method)

Koc : 3364 L/kg (Kow method)

Log Koc: 3.527 (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 = 2.537 (BCF = 344.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1406 days (HL = 1.382 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.667 (BCF = 464.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.668 (BAF = 465.6)

log Kow used: 4.35 (estimated)

Volatilization from Water:

Henry LC: 0.000455 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.216 hours

Half-Life from Model Lake : 152 hours (6.332 days)

Removal In Wastewater Treatment:

Total removal: 54.26 percent

Total biodegradation: 0.42 percent

Total sludge adsorption: 45.08 percent

Total to Air: 8.77 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0495 0.452 1000

Water 13.5 900 1000

Soil 86 1.8e+003 1000

Sediment 0.496 8.1e+003 0

Persistence Time: 750 hr

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