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: 068908-82-7

SMILES : CC(C)(O)CCC(C)CC=C1C=Nc2ccccc12

CHEM : Octanal, 7-hydroxy-3,7-dimethyl-, reaction products with 1H-indole

MOL FOR: C17 H23 N1 O1

MOL WT : 257.38

------------------------------ 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) = 4.54

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

Boiling Pt (deg C): 357.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 121.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.57E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 4.76E-005 (Modified Grain method)

Subcooled liquid VP: 3.23E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00043 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.854

log Kow used: 4.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 35.928 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.36E-007 atm-m3/mole (1.37E-002 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: 4.236E-008 atm-m3/mole (4.292E-003 Pa-m3/mole)

VP: 3.57E-007 mm Hg (source: MPBPVP)

WS: 2.85 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.54 (KowWin est)

Log Kaw used: -5.255 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.795

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4411

Biowin2 (Non-Linear Model) : 0.0855

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4183 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3230 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1644

Biowin6 (MITI Non-Linear Model): 0.0532

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2405

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): 0.000431 Pa (3.23E-006 mm Hg)

Log Koa (Koawin est ): 9.795

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

Mackay model : 0.00697

Octanol/air (Koa) model: 0.00153

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.201

Mackay model : 0.358

Octanol/air (Koa) model: 0.109

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 101.3558 E-12 cm3/molecule-sec

Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.266 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 18.599 Min

Fraction sorbed to airborne particulates (phi):

0.279 (Junge-Pankow, Mackay avg)

0.109 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8918 L/kg (MCI method)

Log Koc: 3.950 (MCI method)

Koc : 1059 L/kg (Kow method)

Log Koc: 3.025 (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 = 2.663 (BCF = 459.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7633 days (HL = 5.798 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.149 (BCF = 1410)

Log BAF Arnot-Gobas method (upper trophic) = 3.171 (BAF = 1483)

log Kow used: 4.54 (estimated)

Volatilization from Water:

Henry LC: 1.36E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6908 hours (287.8 days)

Half-Life from Model Lake : 7.55E+004 hours (3146 days)

Removal In Wastewater Treatment:

Total removal: 58.12 percent

Total biodegradation: 0.54 percent

Total sludge adsorption: 57.58 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 0.0114 0.276 1000

Water 16 900 1000

Soil 75.8 1.8e+003 1000

Sediment 8.25 8.1e+003 0

Persistence Time: 1.15e+003 hr

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