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: 142676-19-5

SMILES : CCC=CCC=CC=CC(=O)OCC

CHEM :

MOL FOR: C12 H18 O2

MOL WT : 194.28

------------------------------ 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) = 4.15

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

Boiling Pt (deg C): 263.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 9.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0131 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.74 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 13.42

log Kow used: 4.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 47.008 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 6.64E-004 atm-m3/mole (6.72E+001 Pa-m3/mole)

Group Method: 3.38E-005 atm-m3/mole (3.42E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.495E-004 atm-m3/mole (2.528E+001 Pa-m3/mole)

VP: 0.0131 mm Hg (source: MPBPVP)

WS: 13.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.15 (KowWin est)

Log Kaw used: -1.566 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.716

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9377

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2084 (weeks )

Biowin4 (Primary Survey Model) : 4.0655 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6641

Biowin6 (MITI Non-Linear Model): 0.7030

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1679

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): 1.76 Pa (0.0132 mm Hg)

Log Koa (Koawin est ): 5.716

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

Mackay model : 1.7E-006

Octanol/air (Koa) model: 1.28E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.16E-005

Mackay model : 0.000136

Octanol/air (Koa) model: 1.02E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 109.7970 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 117.3970 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.169 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.093 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 18.264999 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 25.264999 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.506 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.089 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

9.9E-005 (Junge-Pankow, Mackay avg)

1.02E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 711 L/kg (MCI method)

Log Koc: 2.852 (MCI method)

Koc : 1429 L/kg (Kow method)

Log Koc: 3.155 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec

Kb Half-Life at pH 8: 2.486 years

Kb Half-Life at pH 7: 24.859 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.404 (BCF = 253.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3310 days (HL = 0.4667 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.242 (BCF = 174.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.242 (BAF = 174.7)

log Kow used: 4.15 (estimated)

Volatilization from Water:

Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 25.57 hours (1.065 days)

Half-Life from Model Lake : 395.8 hours (16.49 days)

Removal In Wastewater Treatment:

Total removal: 38.23 percent

Total biodegradation: 0.37 percent

Total sludge adsorption: 36.74 percent

Total to Air: 1.12 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.108 0.916 1000

Water 23.5 360 1000

Soil 75.8 720 1000

Sediment 0.619 3.24e+003 0

Persistence Time: 445 hr

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