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: 64340-33-6

SMILES : CC1=CCC2C13C2(CCC4C3C4(C)C)C

CHEM :

MOL FOR: C15 H22

MOL WT : 202.34

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 6.55

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

Boiling Pt (deg C): 233.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0546 (Modified Grain method)

VP (Pa, 25 deg C) : 7.28 (Modified Grain method)

Subcooled liquid VP: 0.0956 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.03177

log Kow used: 6.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.023903 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 8.58E-002 atm-m3/mole (8.69E+003 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: 4.576E-001 atm-m3/mole (4.636E+004 Pa-m3/mole)

VP: 0.0546 mm Hg (source: MPBPVP)

WS: 0.0318 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.55 (KowWin est)

Log Kaw used: 0.545 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.005

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0994

Biowin2 (Non-Linear Model) : 0.0065

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1157 (months )

Biowin4 (Primary Survey Model) : 3.0955 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4174

Biowin6 (MITI Non-Linear Model): 0.1556

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8001

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 2.0026

BioHC Half-Life (days) : 100.5892

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

Vapor pressure (liquid/subcooled): 12.7 Pa (0.0956 mm Hg)

Log Koa (Koawin est ): 6.005

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

Mackay model : 2.35E-007

Octanol/air (Koa) model: 2.48E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.5E-006

Mackay model : 1.88E-005

Octanol/air (Koa) model: 1.99E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 91.2898 E-12 cm3/molecule-sec

Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.406 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

1.37E-005 (Junge-Pankow, Mackay avg)

1.99E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.713E+004 L/kg (MCI method)

Log Koc: 4.234 (MCI method)

Koc : 4.834E+005 L/kg (Kow method)

Log Koc: 5.684 (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 = 3.986 (BCF = 9679 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.3292 days (HL = 21.34 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.607 (BCF = 4044)

Log BAF Arnot-Gobas method (upper trophic) = 5.211 (BAF = 1.626e+005)

log Kow used: 6.55 (estimated)

Volatilization from Water:

Henry LC: 0.0858 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.461 hours

Half-Life from Model Lake : 135.2 hours (5.634 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 95.50 percent

Total biodegradation: 0.59 percent

Total sludge adsorption: 82.51 percent

Total to Air: 12.40 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.353 1.6 1000

Water 18.3 1.44e+003 1000

Soil 61 2.88e+003 1000

Sediment 20.4 1.3e+004 0

Persistence Time: 502 hr

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