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: 001135-24-6

SMILES : O=C(O)C=Cc(ccc(O)c1OC)c1

CHEM : 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-

MOL FOR: C10 H10 O4

MOL WT : 194.19

------------------------------ 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) = 1.42

Log Kow (Exper. database match) = 1.51

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 354.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 126.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.72E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 2.29E-005 (Modified Grain method)

MP (exp database): 230 dec deg C

Subcooled liquid VP: 2.74E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00366 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5970

log Kow used: 1.51 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15133 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 7.96E-014 atm-m3/mole (8.07E-009 Pa-m3/mole)

Group Method: 2.03E-013 atm-m3/mole (2.06E-008 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: 7.362E-012 atm-m3/mole (7.459E-007 Pa-m3/mole)

VP: 1.72E-007 mm Hg (source: MPBPVP)

WS: 5.97E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.51 (exp database)

Log Kaw used: -11.488 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.998

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9755

Biowin2 (Non-Linear Model) : 0.9829

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1329 (weeks )

Biowin4 (Primary Survey Model) : 4.0700 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6125

Biowin6 (MITI Non-Linear Model): 0.5750

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7687

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): 0.00365 Pa (2.74E-005 mm Hg)

Log Koa (Koawin est ): 12.998

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

Mackay model : 0.000821

Octanol/air (Koa) model: 2.44

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0288

Mackay model : 0.0616

Octanol/air (Koa) model: 0.995

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 48.3328 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 50.9928 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0452 (Junge-Pankow, Mackay avg)

0.995 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 45.24 L/kg (MCI method)

Log Koc: 1.656 (MCI method)

Koc : 16.36 L/kg (Kow method)

Log Koc: 1.214 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9186 days (HL = 0.1206 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.557 (BCF = 3.609)

Log BAF Arnot-Gobas method (upper trophic) = 0.557 (BAF = 3.609)

log Kow used: 1.51 (expkow database)

Volatilization from Water:

Henry LC: 2.03E-013 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.019E+009 hours (1.675E+008 days)

Half-Life from Model Lake : 4.384E+010 hours (1.827E+009 days)

Removal In Wastewater Treatment:

Total removal: 1.98 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.88 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.91e-006 4.42 1000

Water 22.3 360 1000

Soil 77.6 720 1000

Sediment 0.0826 3.24e+003 0

Persistence Time: 714 hr

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