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: 56578-35-9

SMILES : Cc1ccc(cc1)C=CC=O

CHEM :

MOL FOR: C10 H10 O1

MOL WT : 146.19

------------------------------ 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) = 2.37

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

Boiling Pt (deg C): 244.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 17.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0357 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.77 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 752.8

log Kow used: 2.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1113.2 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Aldehydes

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

Bond Method : 1.77E-006 atm-m3/mole (1.79E-001 Pa-m3/mole)

Group Method: 3.62E-007 atm-m3/mole (3.67E-002 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: 9.122E-006 atm-m3/mole (9.243E-001 Pa-m3/mole)

VP: 0.0357 mm Hg (source: MPBPVP)

WS: 753 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.37 (KowWin est)

Log Kaw used: -4.140 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.510

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0172

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8236 (weeks )

Biowin4 (Primary Survey Model) : 3.7649 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7753

Biowin6 (MITI Non-Linear Model): 0.8692

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0581

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): 4.61 Pa (0.0346 mm Hg)

Log Koa (Koawin est ): 6.510

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

Mackay model : 6.5E-007

Octanol/air (Koa) model: 7.94E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.35E-005

Mackay model : 5.2E-005

Octanol/air (Koa) model: 6.35E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 40.9756 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 43.5596 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.132 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.947 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

3.78E-005 (Junge-Pankow, Mackay avg)

6.35E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 59.08 L/kg (MCI method)

Log Koc: 1.771 (MCI method)

Koc : 101.6 L/kg (Kow method)

Log Koc: 2.007 (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 = 1.228 (BCF = 16.89 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0121 days (HL = 0.9725 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.375 (BCF = 23.73)

Log BAF Arnot-Gobas method (upper trophic) = 1.375 (BAF = 23.73)

log Kow used: 2.37 (estimated)

Volatilization from Water:

Henry LC: 3.62E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1957 hours (81.53 days)

Half-Life from Model Lake : 2.145E+004 hours (893.7 days)

Removal In Wastewater Treatment:

Total removal: 2.80 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.68 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.583 6.03 1000

Water 29.4 360 1000

Soil 69.9 720 1000

Sediment 0.125 3.24e+003 0

Persistence Time: 442 hr

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