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CAS Num: 050638-95-4

SMILES : CC(=CCOCCc1ccccc1)C

CHEM : Benzene, [2-[(3-methyl-2-butenyl)oxy]ethyl]-

MOL FOR: C13 H18 O1

MOL WT : 190.29

------------------------------ 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): 266.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 17.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0114 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.53 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 16.33

log Kow used: 4.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 39.916 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 : 2.98E-004 atm-m3/mole (3.02E+001 Pa-m3/mole)

Group Method: 2.81E-005 atm-m3/mole (2.85E+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: 1.748E-004 atm-m3/mole (1.771E+001 Pa-m3/mole)

VP: 0.0114 mm Hg (source: MPBPVP)

WS: 16.3 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: -1.914 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.984

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4924

Biowin2 (Non-Linear Model) : 0.3216

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7171 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4998 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2387

Biowin6 (MITI Non-Linear Model): 0.1581

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0174

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): 1.55 Pa (0.0116 mm Hg)

Log Koa (Koawin est ): 5.984

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

Mackay model : 1.94E-006

Octanol/air (Koa) model: 2.37E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.01E-005

Mackay model : 0.000155

Octanol/air (Koa) model: 1.89E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 107.9913 E-12 cm3/molecule-sec

Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.189 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000113 (Junge-Pankow, Mackay avg)

1.89E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1848 L/kg (MCI method)

Log Koc: 3.267 (MCI method)

Koc : 1218 L/kg (Kow method)

Log Koc: 3.086 (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 = 2.353 (BCF = 225.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0170 days (HL = 0.9617 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.485 (BCF = 305.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.485 (BAF = 305.8)

log Kow used: 4.07 (estimated)

Volatilization from Water:

Henry LC: 2.81E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 30.15 hours (1.256 days)

Half-Life from Model Lake : 444.6 hours (18.52 days)

Removal In Wastewater Treatment:

Total removal: 34.17 percent

Total biodegradation: 0.34 percent

Total sludge adsorption: 32.83 percent

Total to Air: 1.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0266 0.504 1000

Water 16.1 900 1000

Soil 82.2 1.8e+003 1000

Sediment 1.68 8.1e+003 0

Persistence Time: 1.03e+003 hr

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