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CAS Number: 94930-81-1

SMILES : CC(=O)OCC=Cc1cc(c(cc1)O)OC

CHEM :

MOL FOR: C12 H14 O4

MOL WT : 222.24

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.19

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

Boiling Pt (deg C): 332.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 100.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.84E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00245 (Modified Grain method)

Subcooled liquid VP: 0.000101 mm Hg (25 deg C, Mod-Grain method)

: 0.0134 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 449

log Kow used: 2.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3099.9 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols

Vinyl/Allyl Esters

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

Bond Method : 6.35E-011 atm-m3/mole (6.43E-006 Pa-m3/mole)

Group Method: 2.81E-010 atm-m3/mole (2.85E-005 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: 1.198E-008 atm-m3/mole (1.214E-003 Pa-m3/mole)

VP: 1.84E-005 mm Hg (source: MPBPVP)

WS: 449 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.19 (KowWin est)

Log Kaw used: -8.586 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.776

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0636

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8465 (weeks )

Biowin4 (Primary Survey Model) : 3.8729 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7414

Biowin6 (MITI Non-Linear Model): 0.7778

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7002

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): 0.0135 Pa (0.000101 mm Hg)

Log Koa (Koawin est ): 10.776

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

Mackay model : 0.000223

Octanol/air (Koa) model: 0.0147

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00798

Mackay model : 0.0175

Octanol/air (Koa) model: 0.54

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 86.0093 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 93.6093 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.492 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.371 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0127 (Junge-Pankow, Mackay avg)

0.54 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 319.7 L/kg (MCI method)

Log Koc: 2.505 (MCI method)

Koc : 196.6 L/kg (Kow method)

Log Koc: 2.294 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec

Kb Half-Life at pH 8: 23.141 days

Kb Half-Life at pH 7: 231.410 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.114 (BCF = 13 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6522 days (HL = 0.02227 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.716 (BCF = 5.2)

Log BAF Arnot-Gobas method (upper trophic) = 0.716 (BAF = 5.2)

log Kow used: 2.19 (estimated)

Volatilization from Water:

Henry LC: 2.81E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.106E+006 hours (1.294E+005 days)

Half-Life from Model Lake : 3.389E+007 hours (1.412E+006 days)

Removal In Wastewater Treatment:

Total removal: 2.46 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.37 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.00487 1.71 1000

Water 17.4 360 1000

Soil 82.4 720 1000

Sediment 0.238 3.24e+003 0

Persistence Time: 757 hr

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