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: 4674-50-4

SMILES : O=C(C=C(C(C1C)(CC(C(=C)C)C2)C)C2)C1

CHEM : 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methyl

ethenyl)-, 4R-(4.alpha.,4a.alpha.,6.beta.) -

MOL FOR: C15 H22 O1

MOL WT : 218.34

------------------------------ EPI SUMMARY (v4.00) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.88

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

Boiling Pt (deg C): 298.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 76.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00123 (Modified Grain method)

VP (Pa, 25 deg C) : 0.164 (Modified Grain method)

Subcooled liquid VP: 0.00381 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.375

log Kow used: 4.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.6013 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 : 1.41E-004 atm-m3/mole (1.42E+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: 1.488E-004 atm-m3/mole (1.508E+001 Pa-m3/mole)

VP: 0.00123 mm Hg (source: MPBPVP)

WS: 2.38 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.88 (KowWin est)

Log Kaw used: -2.239 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.119

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4665

Biowin2 (Non-Linear Model) : 0.0938

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3571 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3715

Biowin6 (MITI Non-Linear Model): 0.1526

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7505

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): 0.508 Pa (0.00381 mm Hg)

Log Koa (Koawin est ): 7.119

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

Mackay model : 5.91E-006

Octanol/air (Koa) model: 3.23E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000213

Mackay model : 0.000472

Octanol/air (Koa) model: 0.000258

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 147.1583 E-12 cm3/molecule-sec

Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.872 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec

Half-Life = 0.490 Days (at 7E11 mol/cm3)

Half-Life = 11.766 Hrs

Fraction sorbed to airborne particulates (phi):

0.000343 (Junge-Pankow, Mackay avg)

0.000258 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2212 L/kg (MCI method)

Log Koc: 3.345 (MCI method)

Koc : 6606 L/kg (Kow method)

Log Koc: 3.820 (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 = 2.889 (BCF = 773.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0150 days (HL = 10.35 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.414 (BCF = 2595)

Log BAF Arnot-Gobas method (upper trophic) = 3.531 (BAF = 3395)

log Kow used: 4.88 (estimated)

Volatilization from Water:

Henry LC: 0.000141 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.643 hours

Half-Life from Model Lake : 207.3 hours (8.637 days)

Removal In Wastewater Treatment:

Total removal: 74.24 percent

Total biodegradation: 0.64 percent

Total sludge adsorption: 72.10 percent

Total to Air: 1.51 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.101 1.52 1000

Water 12.9 900 1000

Soil 85.4 1.8e+003 1000

Sediment 1.61 8.1e+003 0

Persistence Time: 972 hr

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