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: 005794-04-7

SMILES : C(C(CC1C2)C2)(C1(C)C)=C

CHEM : Bicyclo 2.2.1 heptane, 2,2-dimethyl-3-methylene-, (1S)-

MOL FOR: C10 H16

MOL WT : 136.24

------------------------------ 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) = 4.35

Log Kow (Exper. database match) = 4.22

Exper. Ref: GRIFFIN,S ET AL. (1999)

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

Boiling Pt (deg C): 150.80 (Adapted Stein & Brown method)

Melting Pt (deg C): -15.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.78 (Modified Grain method)

VP (Pa, 25 deg C) : 237 (Modified Grain method)

MP (exp database): 52 deg C

BP (exp database): 159 deg C

VP (exp database): 2.51E+00 mm Hg (3.35E+002 Pa) at 25 deg C

Subcooled liquid VP: 4.64 mm Hg (25 deg C, exp database VP )

: 619 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 6.275

log Kow used: 4.22 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4.6 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.6192 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.61E-001 atm-m3/mole (1.63E+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: 5.085E-002 atm-m3/mole (5.152E+003 Pa-m3/mole)

VP: 1.78 mm Hg (source: MPBPVP)

WS: 6.28 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.22 (exp database)

Log Kaw used: 0.818 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.402

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4988

Biowin2 (Non-Linear Model) : 0.3432

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4977 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4717

Biowin6 (MITI Non-Linear Model): 0.3865

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0855

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.8597

BioHC Half-Life (days) : 72.3873

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

Vapor pressure (liquid/subcooled): 619 Pa (4.64 mm Hg)

Log Koa (Koawin est ): 3.402

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

Mackay model : 4.85E-009

Octanol/air (Koa) model: 6.19E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.75E-007

Mackay model : 3.88E-007

Octanol/air (Koa) model: 4.96E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 56.8029 E-12 cm3/molecule-sec

Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.260 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

2.82E-007 (Junge-Pankow, Mackay avg)

4.96E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1020 L/kg (MCI method)

Log Koc: 3.009 (MCI method)

Koc : 4593 L/kg (Kow method)

Log Koc: 3.662 (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 = 2.451 (BCF = 282.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7617 days (HL = 5.776 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.067 (BCF = 1167)

Log BAF Arnot-Gobas method (upper trophic) = 3.090 (BAF = 1230)

log Kow used: 4.22 (expkow database)

Volatilization from Water:

Henry LC: 0.161 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.195 hours

Half-Life from Model Lake : 110.9 hours (4.621 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 98.72 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 24.24 percent

Total to Air: 74.39 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.42 4.74 1000

Water 77.3 900 1000

Soil 12.9 1.8e+003 1000

Sediment 4.38 8.1e+003 0

Persistence Time: 101 hr

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