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: 1686-15-3

SMILES : C=C1C2CC(CC1OC(=O)(C))C2(C)C

CHEM :

MOL FOR: C12 H18 O2

MOL WT : 194.28

------------------------------ 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) = 3.81

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

Boiling Pt (deg C): 231.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 38.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0528 (Modified Grain method)

VP (Pa, 25 deg C) : 7.04 (Modified Grain method)

Subcooled liquid VP: 0.0699 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 25.86

log Kow used: 3.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 30.304 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 3.84E-004 atm-m3/mole (3.89E+001 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: 5.219E-004 atm-m3/mole (5.289E+001 Pa-m3/mole)

VP: 0.0528 mm Hg (source: MPBPVP)

WS: 25.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.81 (KowWin est)

Log Kaw used: -1.804 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.614

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6453

Biowin2 (Non-Linear Model) : 0.9313

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6979 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6430 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6359

Biowin6 (MITI Non-Linear Model): 0.4906

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1663

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): 9.32 Pa (0.0699 mm Hg)

Log Koa (Koawin est ): 5.614

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

Mackay model : 3.22E-007

Octanol/air (Koa) model: 1.01E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.16E-005

Mackay model : 2.58E-005

Octanol/air (Koa) model: 8.07E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.2360 E-12 cm3/molecule-sec

Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.167 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

1.87E-005 (Junge-Pankow, Mackay avg)

8.07E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 449.2 L/kg (MCI method)

Log Koc: 2.652 (MCI method)

Koc : 926.7 L/kg (Kow method)

Log Koc: 2.967 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec

Kb Half-Life at pH 8: 261.386 days

Kb Half-Life at pH 7: 7.156 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.184 (BCF = 152.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1109 days (HL = 0.7746 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.345 (BCF = 221.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.345 (BAF = 221.5)

log Kow used: 3.81 (estimated)

Volatilization from Water:

Henry LC: 0.000384 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.548 hours

Half-Life from Model Lake : 155.6 hours (6.482 days)

Removal In Wastewater Treatment:

Total removal: 32.50 percent

Total biodegradation: 0.23 percent

Total sludge adsorption: 20.62 percent

Total to Air: 11.65 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.407 3.65 1000

Water 14.8 900 1000

Soil 84.5 1.8e+003 1000

Sediment 0.367 8.1e+003 0

Persistence Time: 713 hr

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