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CAS Number: 65405-77-8

SMILES : O=C(OCCC=CCC)c(c(O)ccc1)c1

CHEM : Benzoic acid, 2-hydroxy-, 3-hexenyl ester, (Z)-

MOL FOR: C13 H16 O3

MOL WT : 220.27

------------------------------ 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) = 4.84

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

Boiling Pt (deg C): 331.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 99.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.95E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0026 (Modified Grain method)

BP (exp database): 125 @ 1.1 mm Hg deg C

Subcooled liquid VP: 0.000104 mm Hg (25 deg C, Mod-Grain method)

: 0.0138 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 9.518

log Kow used: 4.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 28.111 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




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

Bond Method : 1.65E-005 atm-m3/mole (1.67E+000 Pa-m3/mole)

Group Method: 3.15E-009 atm-m3/mole (3.19E-004 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: 5.938E-007 atm-m3/mole (6.017E-002 Pa-m3/mole)

VP: 1.95E-005 mm Hg (source: MPBPVP)

WS: 9.52 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.84 (KowWin est)

Log Kaw used: -3.171 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.011

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0411

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2073 (weeks )

Biowin4 (Primary Survey Model) : 4.0677 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6587

Biowin6 (MITI Non-Linear Model): 0.7205

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2406

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): 0.0139 Pa (0.000104 mm Hg)

Log Koa (Koawin est ): 8.011

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

Mackay model : 0.000216

Octanol/air (Koa) model: 2.52E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00775

Mackay model : 0.017

Octanol/air (Koa) model: 0.00201

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 71.4018 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 79.0018 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.798 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.625 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):

0.0124 (Junge-Pankow, Mackay avg)

0.00201 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1770 L/kg (MCI method)

Log Koc: 3.248 (MCI method)

Koc : 5052 L/kg (Kow method)

Log Koc: 3.704 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.941E-002 L/mol-sec

Kb Half-Life at pH 8: 272.761 days

Kb Half-Life at pH 7: 7.468 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.863 (BCF = 729.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6591 days (HL = 0.2192 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.963 (BCF = 91.8)

Log BAF Arnot-Gobas method (upper trophic) = 1.963 (BAF = 91.82)

log Kow used: 4.84 (estimated)

Volatilization from Water:

Henry LC: 1.65E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 54.18 hours (2.257 days)

Half-Life from Model Lake : 715.5 hours (29.81 days)

Removal In Wastewater Treatment:

Total removal: 72.10 percent

Total biodegradation: 0.64 percent

Total sludge adsorption: 71.25 percent

Total to Air: 0.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.144 1.33 1000

Water 23.6 360 1000

Soil 74.8 720 1000

Sediment 1.38 3.24e+003 0

Persistence Time: 459 hr

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