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CAS Num: 068133-75-5

SMILES : O=C(OCCC=CCC)C=Cc(cccc1)c1

CHEM : 2-Propenoic acid, 3-phenyl-, 3-hexenyl ester, (?,Z)-

MOL FOR: C15 H18 O2

MOL WT : 230.31

------------------------------ 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) = 4.60

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

Boiling Pt (deg C): 322.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000327 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0436 (Modified Grain method)

Subcooled liquid VP: 0.000578 mm Hg (25 deg C, Mod-Grain method)

: 0.0771 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.592

log Kow used: 4.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.7781 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.50E-005 atm-m3/mole (1.52E+000 Pa-m3/mole)

Group Method: 1.14E-006 atm-m3/mole (1.16E-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: 2.759E-005 atm-m3/mole (2.795E+000 Pa-m3/mole)

VP: 0.000327 mm Hg (source: MPBPVP)

WS: 3.59 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.60 (KowWin est)

Log Kaw used: -3.212 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.812

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0486

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1508 (weeks )

Biowin4 (Primary Survey Model) : 4.0184 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5852

Biowin6 (MITI Non-Linear Model): 0.5856

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1355

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): 0.0771 Pa (0.000578 mm Hg)

Log Koa (Koawin est ): 7.812

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

Mackay model : 3.89E-005

Octanol/air (Koa) model: 1.59E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0014

Mackay model : 0.0031

Octanol/air (Koa) model: 0.00127

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 82.0614 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 92.3214 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.390 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 14.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 22.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.958 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.245 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.00225 (Junge-Pankow, Mackay avg)

0.00127 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4396 L/kg (MCI method)

Log Koc: 3.643 (MCI method)

Koc : 2535 L/kg (Kow method)

Log Koc: 3.404 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.825E-003 L/mol-sec

Kb Half-Life at pH 8: 2.489 years

Kb Half-Life at pH 7: 24.888 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.700 (BCF = 501.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4270 days (HL = 0.3741 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.184 (BCF = 152.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.184 (BAF = 152.8)

log Kow used: 4.60 (estimated)

Volatilization from Water:

Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 781 hours (32.54 days)

Half-Life from Model Lake : 8647 hours (360.3 days)

Removal In Wastewater Treatment:

Total removal: 61.18 percent

Total biodegradation: 0.56 percent

Total sludge adsorption: 60.60 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.12 1.2 1000

Water 23.7 360 1000

Soil 72.9 720 1000

Sediment 3.22 3.24e+003 0

Persistence Time: 475 hr

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