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CAS Number: 51532-28-6

SMILES : CCCCCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C

CHEM :

MOL FOR: C21 H36 O2

MOL WT : 320.52

------------------------------ 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) = 8.74

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

Boiling Pt (deg C): 373.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 49.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.17E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0029 (Modified Grain method)

Subcooled liquid VP: 3.65E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00486 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0003217

log Kow used: 8.74 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0050545 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 3.22E-002 atm-m3/mole (3.26E+003 Pa-m3/mole)

Group Method: 2.23E-003 atm-m3/mole (2.26E+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: 2.845E-002 atm-m3/mole (2.882E+003 Pa-m3/mole)

VP: 2.17E-005 mm Hg (source: MPBPVP)

WS: 0.000322 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.74 (KowWin est)

Log Kaw used: 0.119 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.621

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8776

Biowin2 (Non-Linear Model) : 0.9876

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9294 (weeks )

Biowin4 (Primary Survey Model) : 3.8833 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5677

Biowin6 (MITI Non-Linear Model): 0.4420

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3057

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): 0.00487 Pa (3.65E-005 mm Hg)

Log Koa (Koawin est ): 8.621

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

Mackay model : 0.000616

Octanol/air (Koa) model: 0.000103

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0218

Mackay model : 0.047

Octanol/air (Koa) model: 0.00814

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 271.8320 E-12 cm3/molecule-sec

Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 28.330 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec

Half-Life = 0.009 Days (at 7E11 mol/cm3)

Half-Life = 12.793 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0344 (Junge-Pankow, Mackay avg)

0.00814 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.028E+005 L/kg (MCI method)

Log Koc: 5.012 (MCI method)

Koc : 4.942E+005 L/kg (Kow method)

Log Koc: 5.694 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec

Kb Half-Life at pH 8: 44.625 days

Kb Half-Life at pH 7: 1.222 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.677 (BCF = 474.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.3395 days (HL = 21.85 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.875 (BCF = 75.01)

Log BAF Arnot-Gobas method (upper trophic) = 4.541 (BAF = 3.472e+004)

log Kow used: 8.74 (estimated)

Volatilization from Water:

Henry LC: 0.00223 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.297 hours

Half-Life from Model Lake : 175.2 hours (7.299 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.0184 0.174 1000

Water 23.6 360 1000

Soil 73.9 720 1000

Sediment 2.51 3.24e+003 0

Persistence Time: 467 hr

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