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CAS Number: 139328-80-6

SMILES : CCCCC=CCCCCCCCCCC=C1C(C(=C)OC1(=O))O

CHEM :

MOL FOR: C21 H34 O3

MOL WT : 334.50

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 6.05

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

Boiling Pt (deg C): 460.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 174.41 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.06E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.07E-008 (Modified Grain method)

Subcooled liquid VP: 2.85E-009 mm Hg (25 deg C, Mod-Grain method)

: 3.8E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1691

log Kow used: 6.05 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.022631 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Alcohols

Vinyl/Allyl Esters

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

Bond Method : 1.33E-006 atm-m3/mole (1.35E-001 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: 2.098E-010 atm-m3/mole (2.126E-005 Pa-m3/mole)

VP: 8.06E-011 mm Hg (source: MPBPVP)

WS: 0.169 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.05 (KowWin est)

Log Kaw used: -4.265 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.315

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0296

Biowin2 (Non-Linear Model) : 0.9950

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0585 (weeks )

Biowin4 (Primary Survey Model) : 3.9926 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8587

Biowin6 (MITI Non-Linear Model): 0.8184

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7271

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): 3.8E-007 Pa (2.85E-009 mm Hg)

Log Koa (Koawin est ): 10.315

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

Mackay model : 7.89

Octanol/air (Koa) model: 0.00507

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.997

Mackay model : 0.998

Octanol/air (Koa) model: 0.289

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 158.7675 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 166.3676 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.808 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.771 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 21.531250 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 28.531250 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.277 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.964 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.997 (Junge-Pankow, Mackay avg)

0.289 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.162E+004 L/kg (MCI method)

Log Koc: 4.065 (MCI method)

Koc : 6230 L/kg (Kow method)

Log Koc: 3.794 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.285 (BCF = 192.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2810 days (HL = 0.5235 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.255 (BCF = 179.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.262 (BAF = 182.8)

log Kow used: 6.05 (estimated)

Volatilization from Water:

Henry LC: 1.33E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 807 hours (33.62 days)

Half-Life from Model Lake : 8957 hours (373.2 days)

Removal In Wastewater Treatment:

Total removal: 92.36 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.59 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 0.0659 0.714 1000

Water 22.1 360 1000

Soil 70.6 720 1000

Sediment 7.21 3.24e+003 0

Persistence Time: 503 hr

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