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CAS Number: 19464-94-9

SMILES : CCC1(C(O1)(C)c2ccccc2)C(=O)OCC

CHEM : ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate

MOL FOR: C14 H18 O3

MOL WT : 234.30

------------------------------ 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) = 3.95

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

Boiling Pt (deg C): 301.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 85.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000472 (Modified Grain method)

VP (Pa, 25 deg C) : 0.063 (Modified Grain method)

Subcooled liquid VP: 0.00179 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 12.33

log Kow used: 3.95 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 114.16 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Epoxides, mono


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

Bond Method : 5.08E-007 atm-m3/mole (5.15E-002 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: 1.180E-005 atm-m3/mole (1.196E+000 Pa-m3/mole)

VP: 0.000472 mm Hg (source: MPBPVP)

WS: 12.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.95 (KowWin est)

Log Kaw used: -4.683 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.633

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2231

Biowin2 (Non-Linear Model) : 0.2116

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4107 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4269 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6367

Biowin6 (MITI Non-Linear Model): 0.6027

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3635

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): 0.239 Pa (0.00179 mm Hg)

Log Koa (Koawin est ): 8.633

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

Mackay model : 1.26E-005

Octanol/air (Koa) model: 0.000105

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000454

Mackay model : 0.001

Octanol/air (Koa) model: 0.00836

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.8697 E-12 cm3/molecule-sec

Half-Life = 1.084 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.005 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000729 (Junge-Pankow, Mackay avg)

0.00836 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 452.9 L/kg (MCI method)

Log Koc: 2.656 (MCI method)

Koc : 899 L/kg (Kow method)

Log Koc: 2.954 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec

Kb Half-Life at pH 8: 3.759 years

Kb Half-Life at pH 7: 37.592 years

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

Total Ka (acid-catalyzed) at 25 deg C : 1.362E+001 L/mol-sec [cis-isomer]

Total Ka (acid-catalyzed) at 25 deg C : 3.193E+000 L/mol-sec [trans-isomer]

Ka Half-Life at pH 7: 5.890 days [cis-isomer]

Ka Half-Life at pH 7: 25.124 days [trans-isomer]

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.270 (BCF = 186.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2213 days (HL = 0.06007 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.408 (BCF = 25.58)

Log BAF Arnot-Gobas method (upper trophic) = 1.408 (BAF = 25.58)

log Kow used: 3.95 (estimated)

Volatilization from Water:

Henry LC: 5.08E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1766 hours (73.57 days)

Half-Life from Model Lake : 1.939E+004 hours (807.9 days)

Removal In Wastewater Treatment:

Total removal: 27.85 percent

Total biodegradation: 0.30 percent

Total sludge adsorption: 27.53 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 0.714 26 1000

Water 18.2 900 1000

Soil 80.6 1.8e+003 1000

Sediment 0.456 8.1e+003 0

Persistence Time: 1.12e+003 hr

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