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CAS Num: 025152-85-6

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

CHEM : 3-Hexen-1-ol, benzoate, (Z)-

MOL FOR: C13 H16 O2

MOL WT : 204.27

------------------------------ 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) = 4.07

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

Boiling Pt (deg C): 289.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 41.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00238 (Modified Grain method)

VP (Pa, 25 deg C) : 0.317 (Modified Grain method)

Subcooled liquid VP: 0.00334 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 13.95

log Kow used: 4.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 23.944 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.26E-004 atm-m3/mole (1.28E+001 Pa-m3/mole)

Group Method: 2.56E-005 atm-m3/mole (2.60E+000 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: 4.586E-005 atm-m3/mole (4.646E+000 Pa-m3/mole)

VP: 0.00238 mm Hg (source: MPBPVP)

WS: 13.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.07 (KowWin est)

Log Kaw used: -2.288 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.358

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0610

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2083 (weeks )

Biowin4 (Primary Survey Model) : 4.0559 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6503

Biowin6 (MITI Non-Linear Model): 0.7389

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2826

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): 0.445 Pa (0.00334 mm Hg)

Log Koa (Koawin est ): 6.358

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

Mackay model : 6.74E-006

Octanol/air (Koa) model: 5.6E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000243

Mackay model : 0.000539

Octanol/air (Koa) model: 4.48E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.1185 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 68.7185 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.100 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.868 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):

0.000391 (Junge-Pankow, Mackay avg)

4.48E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1351 L/kg (MCI method)

Log Koc: 3.131 (MCI method)

Koc : 1290 L/kg (Kow method)

Log Koc: 3.111 (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 v3.00):

Log BCF from regression-based method = 2.352 (BCF = 224.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7205 days (HL = 0.1903 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.883 (BCF = 76.41)

Log BAF Arnot-Gobas method (upper trophic) = 1.883 (BAF = 76.41)

log Kow used: 4.07 (estimated)

Volatilization from Water:

Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 34.15 hours (1.423 days)

Half-Life from Model Lake : 492.3 hours (20.51 days)

Removal In Wastewater Treatment:

Total removal: 34.11 percent

Total biodegradation: 0.34 percent

Total sludge adsorption: 32.84 percent

Total to Air: 0.92 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.158 1.41 1000

Water 23.4 360 1000

Soil 75.4 720 1000

Sediment 1.08 3.24e+003 0

Persistence Time: 454 hr

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