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: 72812-40-9

SMILES : OCC1(CCC(=CC1C)C)C

CHEM : 3-Cyclohexene-1-methanol, 1,2,4(or 1,3,5)-trimethyl-

MOL FOR: C10 H18 O1

MOL WT : 154.25

------------------------------ 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) = 3.33

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

Boiling Pt (deg C): 232.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00896 (Modified Grain method)

VP (Pa, 25 deg C) : 1.19 (Modified Grain method)

Subcooled liquid VP: 0.00921 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 335.7

log Kow used: 3.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1099.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.58E-005 atm-m3/mole (1.60E+000 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: 5.417E-006 atm-m3/mole (5.489E-001 Pa-m3/mole)

VP: 0.00896 mm Hg (source: MPBPVP)

WS: 336 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.33 (KowWin est)

Log Kaw used: -3.190 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.520

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6489

Biowin2 (Non-Linear Model) : 0.5530

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8061 (weeks )

Biowin4 (Primary Survey Model) : 3.6012 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5907

Biowin6 (MITI Non-Linear Model): 0.5831

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1478

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 1.23 Pa (0.00921 mm Hg)

Log Koa (Koawin est ): 6.520

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

Mackay model : 2.44E-006

Octanol/air (Koa) model: 8.13E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.82E-005

Mackay model : 0.000195

Octanol/air (Koa) model: 6.5E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 96.4795 E-12 cm3/molecule-sec

Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.330 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000142 (Junge-Pankow, Mackay avg)

6.5E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 85.37 L/kg (MCI method)

Log Koc: 1.931 (MCI method)

Koc : 226.8 L/kg (Kow method)

Log Koc: 2.356 (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 = 1.865 (BCF = 73.34 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2052 days (HL = 0.6235 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.084 (BCF = 121.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.084 (BAF = 121.2)

log Kow used: 3.33 (estimated)

Volatilization from Water:

Henry LC: 1.58E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 47.29 hours (1.97 days)

Half-Life from Model Lake : 620 hours (25.83 days)

Removal In Wastewater Treatment:

Total removal: 10.46 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 9.51 percent

Total to Air: 0.80 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0646 0.516 1000

Water 28.4 360 1000

Soil 71.4 720 1000

Sediment 0.15 3.24e+003 0

Persistence Time: 418 hr

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