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CAS Num: 002639-68-1

SMILES : O=C(OC(C=C)(CCC=C(CCC=C(C)C)C)C)C(C)C

CHEM : 3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl ester, 3,7,11-trimethyl-1,6,

10-dodecatrien-3-yl ester

MOL FOR: C19 H32 O2

MOL WT : 292.47

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 7.59

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

Boiling Pt (deg C): 329.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 30.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000359 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0479 (Modified Grain method)

Subcooled liquid VP: 0.0004 mm Hg (25 deg C, Mod-Grain method)

: 0.0534 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.004459

log Kow used: 7.59 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.064206 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 1.31E-002 atm-m3/mole (1.33E+003 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: 3.098E-002 atm-m3/mole (3.139E+003 Pa-m3/mole)

VP: 0.000359 mm Hg (source: MPBPVP)

WS: 0.00446 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.59 (KowWin est)

Log Kaw used: -0.271 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.861

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5986

Biowin2 (Non-Linear Model) : 0.7707

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4809 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5013 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4338

Biowin6 (MITI Non-Linear Model): 0.2324

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2332

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0533 Pa (0.0004 mm Hg)

Log Koa (Koawin est ): 7.861

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

Mackay model : 5.62E-005

Octanol/air (Koa) model: 1.78E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00203

Mackay model : 0.00448

Octanol/air (Koa) model: 0.00142

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 206.4707 E-12 cm3/molecule-sec

Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.622 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.150 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00325 (Junge-Pankow, Mackay avg)

0.00142 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.283E+004 L/kg (MCI method)

Log Koc: 4.359 (MCI method)

Koc : 1.142E+005 L/kg (Kow method)

Log Koc: 5.058 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.668E-002 L/mol-sec

Kb Half-Life at pH 8: 1.317 years

Kb Half-Life at pH 7: 13.170 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.834 (BCF = 6821 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8578 days (HL = 7.207 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.493 (BCF = 311.2)

Log BAF Arnot-Gobas method (upper trophic) = 4.138 (BAF = 1.374e+004)

log Kow used: 7.59 (estimated)

Volatilization from Water:

Henry LC: 0.0131 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.822 hours

Half-Life from Model Lake : 163.3 hours (6.803 days)

Removal In Wastewater Treatment:

Total removal: 94.02 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 93.00 percent

Total to Air: 0.25 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0211 0.254 1000

Water 14.5 900 1000

Soil 79 1.8e+003 1000

Sediment 6.57 8.1e+003 0

Persistence Time: 874 hr

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