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CAS Number: 134346-43-3

SMILES : CCCCCCC1OC1C=CC=O

CHEM : 3-(3-hexyloxiran-2-yl)prop-2-enal

MOL FOR: C11 H18 O2

MOL WT : 182.26

------------------------------ 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) = 2.52

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

Boiling Pt (deg C): 260.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0145 (Modified Grain method)

VP (Pa, 25 deg C) : 1.94 (Modified Grain method)

Subcooled liquid VP: 0.0155 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 376

log Kow used: 2.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1253.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Epoxides, mono

Vinyl/Allyl Ethers

Vinyl/Allyl Aldehydes

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

Bond Method : 5.01E-007 atm-m3/mole (5.08E-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: 9.248E-006 atm-m3/mole (9.371E-001 Pa-m3/mole)

VP: 0.0145 mm Hg (source: MPBPVP)

WS: 376 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.52 (KowWin est)

Log Kaw used: -4.689 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.209

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7065

Biowin2 (Non-Linear Model) : 0.9976

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1084 (weeks )

Biowin4 (Primary Survey Model) : 4.0407 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8675

Biowin6 (MITI Non-Linear Model): 0.8659

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3659

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): 2.07 Pa (0.0155 mm Hg)

Log Koa (Koawin est ): 7.209

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

Mackay model : 1.45E-006

Octanol/air (Koa) model: 3.97E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.24E-005

Mackay model : 0.000116

Octanol/air (Koa) model: 0.000318

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 43.6715 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 46.2555 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.939 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.775 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

8.43E-005 (Junge-Pankow, Mackay avg)

0.000318 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 28.16 L/kg (MCI method)

Log Koc: 1.450 (MCI method)

Koc : 99.79 L/kg (Kow method)

Log Koc: 1.999 (Kow method)

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

Total Ka (acid-catalyzed) at 25 deg C : 1.129E+003 L/mol-sec [cis-isomer]

Total Ka (acid-catalyzed) at 25 deg C : 2.646E+002 L/mol-sec [trans-isomer]

Ka Half-Life at pH 7: 1.706 hours [cis-isomer]

Ka Half-Life at pH 7: 7.276 hours [trans-isomer]

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.332 (BCF = 21.46 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3827 days (HL = 0.4143 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.464 (BCF = 29.14)

Log BAF Arnot-Gobas method (upper trophic) = 1.464 (BAF = 29.14)

log Kow used: 2.52 (estimated)

Volatilization from Water:

Henry LC: 5.01E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1579 hours (65.79 days)

Half-Life from Model Lake : 1.734E+004 hours (722.5 days)

Removal In Wastewater Treatment:

Total removal: 3.18 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.05 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.617 5.77 1000

Water 33.4 360 1000

Soil 65.9 720 1000

Sediment 0.1 3.24e+003 0

Persistence Time: 414 hr

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