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: 126-19-2

SMILES : O(CC(C1)C)C(C1)(OC2CC3C(CCC4CC5O)C6C4(CC5)C)C(C)C2C3(CC6)C

CHEM : SPIROSTAN-3-OL, (3.BETA.,5.BETA.,25S)-

MOL FOR: C27 H44 O3

MOL WT : 416.65

------------------------------ 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) = 7.11

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

Boiling Pt (deg C): 465.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 196.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.91E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 3.89E-009 (Modified Grain method)

MP (exp database): 200.5 deg C

Subcooled liquid VP: 2.07E-009 mm Hg (25 deg C, Mod-Grain method)

: 2.76E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.006622

log Kow used: 7.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.089864 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.54E-009 atm-m3/mole (1.56E-004 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: 2.409E-009 atm-m3/mole (2.441E-004 Pa-m3/mole)

VP: 2.91E-011 mm Hg (source: MPBPVP)

WS: 0.00662 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.11 (KowWin est)

Log Kaw used: -7.201 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.311

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.5386

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7847 (months )

Biowin4 (Primary Survey Model) : 2.8963 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1702

Biowin6 (MITI Non-Linear Model): 0.0025

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.8317

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): 2.76E-007 Pa (2.07E-009 mm Hg)

Log Koa (Koawin est ): 14.311

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

Mackay model : 10.9

Octanol/air (Koa) model: 50.2

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.997

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 69.9686 E-12 cm3/molecule-sec

Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.834 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.998 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.467E+004 L/kg (MCI method)

Log Koc: 4.976 (MCI method)

Koc : 1.842E+004 L/kg (Kow method)

Log Koc: 4.265 (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 = 4.070 (BCF = 1.176e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.8870 days (HL = 770.9 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.971 (BCF = 9352)

Log BAF Arnot-Gobas method (upper trophic) = 7.012 (BAF = 1.027e+007)

log Kow used: 7.11 (estimated)

Volatilization from Water:

Henry LC: 1.54E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.76E+005 hours (3.233E+004 days)

Half-Life from Model Lake : 8.466E+006 hours (3.527E+005 days)

Removal In Wastewater Treatment:

Total removal: 93.89 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.11 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0565 3.67 1000

Water 7.41 1.44e+003 1000

Soil 61.2 2.88e+003 1000

Sediment 31.4 1.3e+004 0

Persistence Time: 2.55e+003 hr

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