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: 068952-43-2

SMILES : COc(cc1)ccc1C=CC

CHEM : Oils, star anise

MOL FOR: C10 H12 O1

MOL WT : 148.21

------------------------------ 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) = 3.39

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

Boiling Pt (deg C): 217.31 (Adapted Stein & Brown method)

Melting Pt (deg C): -0.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0634 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.46 (Mean VP of Antoine & Grain methods)

MP (exp database): 21.35 deg C

BP (exp database): 234 deg C

VP (exp database): 7.05E-02 mm Hg (9.40E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 98.68

log Kow used: 3.39 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 111 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 66.519 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.56E-004 atm-m3/mole (2.60E+001 Pa-m3/mole)

Group Method: 2.23E-003 atm-m3/mole (2.26E+002 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: 1.253E-004 atm-m3/mole (1.270E+001 Pa-m3/mole)

VP: 0.0634 mm Hg (source: MPBPVP)

WS: 98.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.39 (KowWin est)

Log Kaw used: -1.980 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.370

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8089

Biowin2 (Non-Linear Model) : 0.9590

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8135 (weeks )

Biowin4 (Primary Survey Model) : 3.7110 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5125

Biowin6 (MITI Non-Linear Model): 0.5365

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3262

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 9.4 Pa (0.0705 mm Hg)

Log Koa (Koawin est ): 5.370

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

Mackay model : 3.19E-007

Octanol/air (Koa) model: 5.75E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.15E-005

Mackay model : 2.55E-005

Octanol/air (Koa) model: 4.6E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 77.5828 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 85.1828 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

1.85E-005 (Junge-Pankow, Mackay avg)

4.6E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 521 L/kg (MCI method)

Log Koc: 2.717 (MCI method)

Koc : 718 L/kg (Kow method)

Log Koc: 2.856 (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 = 1.903 (BCF = 79.92 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3806 days (HL = 2.402 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.315 (BCF = 206.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.315 (BAF = 206.5)

log Kow used: 3.39 (estimated)

Volatilization from Water:

Henry LC: 0.00223 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.562 hours

Half-Life from Model Lake : 119.1 hours (4.963 days)

Removal In Wastewater Treatment:

Total removal: 51.45 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 8.25 percent

Total to Air: 43.10 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.598 1.82 1000

Water 24.6 360 1000

Soil 74.3 720 1000

Sediment 0.5 3.24e+003 0

Persistence Time: 265 hr

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