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CAS Number: 873888-84-7

SMILES : CCC=CCC(C)OC(=O)c1ccccc1O

CHEM :

MOL FOR: C14 H18 O3

MOL WT : 234.30

------------------------------ 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) = 5.26

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

Boiling Pt (deg C): 336.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 100.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.44E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00192 (Modified Grain method)

Subcooled liquid VP: 7.75E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0103 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.52

log Kow used: 5.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14.552 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

Salicylates

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

Bond Method : 2.19E-005 atm-m3/mole (2.22E+000 Pa-m3/mole)

Group Method: 7.39E-009 atm-m3/mole (7.48E-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: 1.261E-006 atm-m3/mole (1.278E-001 Pa-m3/mole)

VP: 1.44E-005 mm Hg (source: MPBPVP)

WS: 3.52 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.26 (KowWin est)

Log Kaw used: -3.048 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.308

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0344

Biowin2 (Non-Linear Model) : 0.9985

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1763 (weeks )

Biowin4 (Primary Survey Model) : 4.0474 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5173

Biowin6 (MITI Non-Linear Model): 0.5080

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0309

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): 0.0103 Pa (7.75E-005 mm Hg)

Log Koa (Koawin est ): 8.308

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

Mackay model : 0.00029

Octanol/air (Koa) model: 4.99E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0104

Mackay model : 0.0227

Octanol/air (Koa) model: 0.00398

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 93.1562 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 100.7562 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.378 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.274 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):

0.0165 (Junge-Pankow, Mackay avg)

0.00398 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2840 L/kg (MCI method)

Log Koc: 3.453 (MCI method)

Koc : 8626 L/kg (Kow method)

Log Koc: 3.936 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec

Kb Half-Life at pH 8: 282.672 days

Kb Half-Life at pH 7: 7.739 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.139 (BCF = 1376 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5371 days (HL = 0.2904 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.076 (BCF = 119.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.077 (BAF = 119.3)

log Kow used: 5.26 (estimated)

Volatilization from Water:

Henry LC: 2.19E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 42.48 hours (1.77 days)

Half-Life from Model Lake : 591.8 hours (24.66 days)

Removal In Wastewater Treatment:

Total removal: 84.44 percent

Total biodegradation: 0.72 percent

Total sludge adsorption: 83.59 percent

Total to Air: 0.13 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.131 1.2 1000

Water 23.1 360 1000

Soil 74.7 720 1000

Sediment 2.07 3.24e+003 0

Persistence Time: 461 hr

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