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: 013567-39-0

SMILES : O(C1(C(CC(C2CC3)(C3C)C4)C2(C)C)C)C14

CHEM : 2H-2a,7-Methanoazuleno 5,6-b oxirene, octahydro-3,6,6,7a-tetramethyl-

, 1aS-(1a.alpha.,2a.beta.,3.alpha.,5a.alpha.,7.b

MOL FOR: C15 H24 O1

MOL WT : 220.36

------------------------------ 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): 251.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 60.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0182 (Modified Grain method)

VP (Pa, 25 deg C) : 2.42 (Modified Grain method)

Subcooled liquid VP: 0.0392 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 6.632

log Kow used: 4.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.5845 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Epoxides, mono

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

Bond Method : 4.10E-004 atm-m3/mole (4.15E+001 Pa-m3/mole)

Group Method: 3.15E-005 atm-m3/mole (3.19E+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: 7.957E-004 atm-m3/mole (8.062E+001 Pa-m3/mole)

VP: 0.0182 mm Hg (source: MPBPVP)

WS: 6.63 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: -1.776 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.126

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2565

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0672 (months )

Biowin4 (Primary Survey Model) : 3.0598 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3912

Biowin6 (MITI Non-Linear Model): 0.0962

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0644

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): 5.23 Pa (0.0392 mm Hg)

Log Koa (Koawin est ): 6.126

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

Mackay model : 5.74E-007

Octanol/air (Koa) model: 3.28E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.07E-005

Mackay model : 4.59E-005

Octanol/air (Koa) model: 2.62E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.0544 E-12 cm3/molecule-sec

Half-Life = 0.666 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.995 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.33E-005 (Junge-Pankow, Mackay avg)

2.62E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3906 L/kg (MCI method)

Log Koc: 3.592 (MCI method)

Koc : 1740 L/kg (Kow method)

Log Koc: 3.241 (Kow method)

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

Total Ka (acid-catalyzed) at 25 deg C : 6.615E-002 L/mol-sec

Ka Half-Life at pH 7: 3.320 years

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.536 (BCF = 343.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5943 days (HL = 3.929 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.978 (BCF = 951)

Log BAF Arnot-Gobas method (upper trophic) = 2.985 (BAF = 966.7)

log Kow used: 4.35 (estimated)

Volatilization from Water:

Henry LC: 0.00041 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.635 hours

Half-Life from Model Lake : 164.1 hours (6.838 days)

Removal In Wastewater Treatment:

Total removal: 53.76 percent

Total biodegradation: 0.42 percent

Total sludge adsorption: 45.27 percent

Total to Air: 8.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.692 16 1000

Water 7.76 1.44e+003 1000

Soil 89.3 2.88e+003 1000

Sediment 2.21 1.3e+004 0

Persistence Time: 1.43e+003 hr

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