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CAS Num: 004353-01-9

SMILES : O(C(OC1C)C=Cc(cccc2)c2)C1

CHEM : 1,3-Dioxolane, 4-methyl-2-(2-phenylethenyl)-

MOL FOR: C12 H14 O2

MOL WT : 190.24

------------------------------ 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) = 2.51

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

Boiling Pt (deg C): 279.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 41.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00405 (Modified Grain method)

VP (Pa, 25 deg C) : 0.54 (Modified Grain method)

Subcooled liquid VP: 0.0057 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 351

log Kow used: 2.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 472.63 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ethers

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

Bond Method : 1.74E-006 atm-m3/mole (1.76E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.888E-006 atm-m3/mole (2.927E-001 Pa-m3/mole)

VP: 0.00405 mm Hg (source: MPBPVP)

WS: 351 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.51 (KowWin est)

Log Kaw used: -4.148 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.658

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0903

Biowin2 (Non-Linear Model) : 0.0086

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7834 (weeks )

Biowin4 (Primary Survey Model) : 3.5587 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2476

Biowin6 (MITI Non-Linear Model): 0.0741

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2051

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.76 Pa (0.0057 mm Hg)

Log Koa (Koawin est ): 6.658

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

Mackay model : 3.95E-006

Octanol/air (Koa) model: 1.12E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000143

Mackay model : 0.000316

Octanol/air (Koa) model: 8.93E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 76.7454 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 84.3454 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.522 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]

Fraction sorbed to airborne particulates (phi):

0.000229 (Junge-Pankow, Mackay avg)

8.93E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 265.5 L/kg (MCI method)

Log Koc: 2.424 (MCI method)

Koc : 135.6 L/kg (Kow method)

Log Koc: 2.132 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.324 (BCF = 21.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4342 days (HL = 0.368 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.445 (BCF = 27.84)

Log BAF Arnot-Gobas method (upper trophic) = 1.445 (BAF = 27.84)

log Kow used: 2.51 (estimated)

Volatilization from Water:

Henry LC: 1.74E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 465.5 hours (19.4 days)

Half-Life from Model Lake : 5194 hours (216.4 days)

Removal In Wastewater Treatment:

Total removal: 3.22 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.02 percent

Total to Air: 0.10 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.191 1.83 1000

Water 26 360 1000

Soil 73.5 720 1000

Sediment 0.308 3.24e+003 0

Persistence Time: 452 hr

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