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CAS Number: 26728-44-9


CHEM : ethyl 3,7-dimethyloct-6-enoate

MOL FOR: C12 H22 O2

MOL WT : 198.31

------------------------------ 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) = 4.56

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

Boiling Pt (deg C): 237.59 (Adapted Stein & Brown method)

Melting Pt (deg C): -7.40 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0526 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.01 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 5.686

log Kow used: 4.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 27.004 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.33E-003 atm-m3/mole (2.36E+002 Pa-m3/mole)

Group Method: 6.89E-004 atm-m3/mole (6.99E+001 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: 2.414E-003 atm-m3/mole (2.446E+002 Pa-m3/mole)

VP: 0.0526 mm Hg (source: MPBPVP)

WS: 5.69 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.56 (KowWin est)

Log Kaw used: -1.021 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.581

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8273

Biowin2 (Non-Linear Model) : 0.9862

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9011 (weeks )

Biowin4 (Primary Survey Model) : 3.7906 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6207

Biowin6 (MITI Non-Linear Model): 0.7254

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5542

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): 6.69 Pa (0.0502 mm Hg)

Log Koa (Koawin est ): 5.581

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

Mackay model : 4.48E-007

Octanol/air (Koa) model: 9.35E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.62E-005

Mackay model : 3.59E-005

Octanol/air (Koa) model: 7.48E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 94.8540 E-12 cm3/molecule-sec

Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.353 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.6E-005 (Junge-Pankow, Mackay avg)

7.48E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 526.5 L/kg (MCI method)

Log Koc: 2.721 (MCI method)

Koc : 2409 L/kg (Kow method)

Log Koc: 3.382 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec

Kb Half-Life at pH 8: 1.303 years

Kb Half-Life at pH 7: 13.034 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.676 (BCF = 474.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4196 days (HL = 0.3805 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.190 (BCF = 154.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.190 (BAF = 154.9)

log Kow used: 4.56 (estimated)

Volatilization from Water:

Henry LC: 0.000689 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.634 hours

Half-Life from Model Lake : 146.8 hours (6.117 days)

Removal In Wastewater Treatment:

Total removal: 65.01 percent

Total biodegradation: 0.48 percent

Total sludge adsorption: 55.16 percent

Total to Air: 9.37 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.111 0.517 1000

Water 20.3 360 1000

Soil 79.2 720 1000

Sediment 0.416 3.24e+003 0

Persistence Time: 350 hr

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