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 : CC2=CCCC(C)(Cc1ccccc1)C2(=O)

CHEM :

MOL FOR: C15 H18 O1

MOL WT : 214.31

------------------------------ 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) = 4.33

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

Boiling Pt (deg C): 321.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 91.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000142 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0189 (Modified Grain method)

Subcooled liquid VP: 0.000616 mm Hg (25 deg C, Mod-Grain method)

: 0.0821 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.46

log Kow used: 4.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.1064 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 5.34E-006 atm-m3/mole (5.41E-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: 5.368E-006 atm-m3/mole (5.439E-001 Pa-m3/mole)

VP: 0.000142 mm Hg (source: MPBPVP)

WS: 7.46 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.33 (KowWin est)

Log Kaw used: -3.661 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.991

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6512

Biowin2 (Non-Linear Model) : 0.5413

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4381 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2992 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2918

Biowin6 (MITI Non-Linear Model): 0.1959

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7435

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): 0.0821 Pa (0.000616 mm Hg)

Log Koa (Koawin est ): 7.991

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

Mackay model : 3.65E-005

Octanol/air (Koa) model: 2.4E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00132

Mackay model : 0.00291

Octanol/air (Koa) model: 0.00192

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 92.9933 E-12 cm3/molecule-sec

Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.380 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.00212 (Junge-Pankow, Mackay avg)

0.00192 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2763 L/kg (MCI method)

Log Koc: 3.441 (MCI method)

Koc : 3279 L/kg (Kow method)

Log Koc: 3.516 (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 = 2.521 (BCF = 332 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3116 days (HL = 0.488 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.277 (BCF = 189.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.277 (BAF = 189.4)

log Kow used: 4.33 (estimated)

Volatilization from Water:

Henry LC: 5.34E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 162 hours (6.75 days)

Half-Life from Model Lake : 1890 hours (78.75 days)

Removal In Wastewater Treatment:

Total removal: 47.00 percent

Total biodegradation: 0.45 percent

Total sludge adsorption: 46.39 percent

Total to Air: 0.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0718 1.58 1000

Water 17.1 900 1000

Soil 80.1 1.8e+003 1000

Sediment 2.7 8.1e+003 0

Persistence Time: 1.07e+003 hr

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