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CAS Number: 31394-71-5

SMILES : O=C(OCCCO)CCCCCCCC=CCCCCCCCC

CHEM :

MOL FOR: C21 H40 O3

MOL WT : 340.55

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 7.53

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

Boiling Pt (deg C): 419.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 141.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.36E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 4.48E-007 (Modified Grain method)

Subcooled liquid VP: 5.02E-008 mm Hg (25 deg C, Mod-Grain method)

: 6.7E-006 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.008428

log Kow used: 7.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.006006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 9.25E-007 atm-m3/mole (9.37E-002 Pa-m3/mole)

Group Method: 1.69E-007 atm-m3/mole (1.71E-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: 1.786E-007 atm-m3/mole (1.810E-002 Pa-m3/mole)

VP: 3.36E-009 mm Hg (source: MPBPVP)

WS: 0.00843 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.53 (KowWin est)

Log Kaw used: -4.422 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.952

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0268

Biowin2 (Non-Linear Model) : 0.9946

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0451 (weeks )

Biowin4 (Primary Survey Model) : 3.9839 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0567

Biowin6 (MITI Non-Linear Model): 0.9713

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0382

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): 6.69E-006 Pa (5.02E-008 mm Hg)

Log Koa (Koawin est ): 11.952

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

Mackay model : 0.448

Octanol/air (Koa) model: 0.22

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.942

Mackay model : 0.973

Octanol/air (Koa) model: 0.946

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 81.9124 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 89.5124 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.434 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.957 (Junge-Pankow, Mackay avg)

0.946 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.382E+004 L/kg (MCI method)

Log Koc: 4.140 (MCI method)

Koc : 4.103E+004 L/kg (Kow method)

Log Koc: 4.613 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec

Kb Half-Life at pH 8: 331.881 days

Kb Half-Life at pH 7: 9.086 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.266 (BCF = 1846 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0291 days (HL = 0.9352 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.686 (BCF = 48.53)

Log BAF Arnot-Gobas method (upper trophic) = 1.953 (BAF = 89.77)

log Kow used: 7.53 (estimated)

Volatilization from Water:

Henry LC: 1.69E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6395 hours (266.5 days)

Half-Life from Model Lake : 6.992E+004 hours (2913 days)

Removal In Wastewater Treatment:

Total removal: 93.98 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.20 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 0.115 1.26 1000

Water 23 360 1000

Soil 73.4 720 1000

Sediment 3.52 3.24e+003 0

Persistence Time: 493 hr

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