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: 95-13-6

SMILES : c(c(C=C1)ccc2)(c2)C1

CHEM : 1H-Indene


MOL WT : 116.16

------------------------------ 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) = 3.25

Log Kow (Exper. database match) = 2.92

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 182.37 (Adapted Stein & Brown method)

Melting Pt (deg C): -13.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.876 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 117 (Mean VP of Antoine & Grain methods)

MP (exp database): -1.8 deg C

BP (exp database): 182 deg C

VP (exp database): 1.10E+00 mm Hg (1.47E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 332.4

log Kow used: 2.92 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 67.747 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.59E-003 atm-m3/mole (1.61E+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: 4.028E-004 atm-m3/mole (4.081E+001 Pa-m3/mole)

VP: 0.876 mm Hg (source: MPBPVP)

WS: 332 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.92 (exp database)

Log Kaw used: -1.187 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.107

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7469

Biowin2 (Non-Linear Model) : 0.8739

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8676 (weeks )

Biowin4 (Primary Survey Model) : 3.6116 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3561

Biowin6 (MITI Non-Linear Model): 0.3977

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1855

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.3117

BioHC Half-Life (days) : 2.0499

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

Vapor pressure (liquid/subcooled): 147 Pa (1.1 mm Hg)

Log Koa (Koawin est ): 4.107

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

Mackay model : 2.05E-008

Octanol/air (Koa) model: 3.14E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.39E-007

Mackay model : 1.64E-006

Octanol/air (Koa) model: 2.51E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.5529 E-12 cm3/molecule-sec

Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.085 Hrs

Ozone Reaction:

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

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

1.19E-006 (Junge-Pankow, Mackay avg)

2.51E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 847.4 L/kg (MCI method)

Log Koc: 2.928 (MCI method)

Koc : 341.9 L/kg (Kow method)

Log Koc: 2.534 (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 = 1.594 (BCF = 39.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2371 days (HL = 1.726 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.898 (BCF = 79.08)

Log BAF Arnot-Gobas method (upper trophic) = 1.898 (BAF = 79.1)

log Kow used: 2.92 (expkow database)

Volatilization from Water:

Henry LC: 0.00159 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.497 hours

Half-Life from Model Lake : 106.7 hours (4.446 days)

Removal In Wastewater Treatment:

Total removal: 41.77 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 3.85 percent

Total to Air: 37.84 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.347 1.44 1000

Water 20.2 360 1000

Soil 78.9 720 1000

Sediment 0.618 3.24e+003 0

Persistence Time: 327 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy