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CAS Number: 624-48-6


CHEM : 2-Butenedioic acid (Z)-, dimethyl ester


MOL WT : 144.13

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 1.21

Log Kow (Exper. database match) = 0.22

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

Log Kow (Exper. database match) = 0.74

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

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

Boiling Pt (deg C): 150.99 (Adapted Stein & Brown method)

Melting Pt (deg C): -95.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0797 (Modified Grain method)

VP (Pa, 25 deg C) : 10.6 (Modified Grain method)

MP (exp database): 103.5 deg C

BP (exp database): 193 deg C

VP (exp database): 3.00E-01 mm Hg (4.00E+001 Pa) at 25 deg C

Subcooled liquid VP: 1.79 mm Hg (25 deg C, exp database VP )

: 239 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 1.877e+004

log Kow used: 0.74 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 8e+004 mg/L (25 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.5407e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.39E-007 atm-m3/mole (1.40E-002 Pa-m3/mole)

Group Method: 1.34E-008 atm-m3/mole (1.36E-003 Pa-m3/mole)

Exper Database: 7.11E-07 atm-m3/mole (7.20E-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: 8.053E-007 atm-m3/mole (8.159E-002 Pa-m3/mole)

VP: 0.0797 mm Hg (source: MPBPVP)

WS: 1.88E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.74 (exp database)

Log Kaw used: -4.537 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.277

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0273

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1611 (weeks )

Biowin4 (Primary Survey Model) : 4.0977 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9840

Biowin6 (MITI Non-Linear Model): 0.9662

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8736

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): 239 Pa (1.79 mm Hg)

Log Koa (Koawin est ): 5.277

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

Mackay model : 1.26E-008

Octanol/air (Koa) model: 4.65E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.54E-007

Mackay model : 1.01E-006

Octanol/air (Koa) model: 3.72E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.3442 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 8.2752 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.456 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.293 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]

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

Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

7.3E-007 (Junge-Pankow, Mackay avg)

3.72E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 15.97 L/kg (Kow method)

Log Koc: 1.203 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.718E-001 L/mol-sec

Kb Half-Life at pH 8: 11.941 days

Kb Half-Life at pH 7: 119.413 days

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

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) = -2.5124 days (HL = 0.003073 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.002 (BCF = 0.9952)

Log BAF Arnot-Gobas method (upper trophic) = -0.002 (BAF = 0.9952)

log Kow used: 0.74 (expkow database)

Volatilization from Water:

Henry LC: 7.11E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 989.8 hours (41.24 days)

Half-Life from Model Lake : 1.09E+004 hours (454.1 days)

Removal In Wastewater Treatment:

Total removal: 1.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.42 31.4 1000

Water 38 360 1000

Soil 59.5 720 1000

Sediment 0.0856 3.24e+003 0

Persistence Time: 407 hr

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