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CAS Number: 78259-41-3

SMILES : O(c1ccc(cc1)C=CC)CC=C(C)C

CHEM :

MOL FOR: C14 H18 O1

MOL WT : 202.30

------------------------------ 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) = 5.19

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

Boiling Pt (deg C): 287.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00387 (Modified Grain method)

VP (Pa, 25 deg C) : 0.516 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.562

log Kow used: 5.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.3474 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 : 8.26E-004 atm-m3/mole (8.37E+001 Pa-m3/mole)

Group Method: 4.45E-003 atm-m3/mole (4.51E+002 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: 6.595E-004 atm-m3/mole (6.682E+001 Pa-m3/mole)

VP: 0.00387 mm Hg (source: MPBPVP)

WS: 1.56 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.19 (KowWin est)

Log Kaw used: -1.471 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.661

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7831

Biowin2 (Non-Linear Model) : 0.9156

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6940 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6330 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4076

Biowin6 (MITI Non-Linear Model): 0.2813

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1991

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): 0.516 Pa (0.00387 mm Hg)

Log Koa (Koawin est ): 6.661

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

Mackay model : 5.81E-006

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

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00021

Mackay model : 0.000465

Octanol/air (Koa) model: 9E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 169.6226 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 177.2225 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.757 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 49.825001 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 56.650002 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.552 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.486 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000337 (Junge-Pankow, Mackay avg)

9E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4833 L/kg (MCI method)

Log Koc: 3.684 (MCI method)

Koc : 7108 L/kg (Kow method)

Log Koc: 3.852 (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 v3.01):

Log BCF from regression-based method = 3.094 (BCF = 1242 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.1649 days (HL = 14.62 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.587 (BCF = 3864)

Log BAF Arnot-Gobas method (upper trophic) = 3.907 (BAF = 8075)

log Kow used: 5.19 (estimated)

Volatilization from Water:

Henry LC: 0.00445 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.639 hours

Half-Life from Model Lake : 137.1 hours (5.714 days)

Removal In Wastewater Treatment:

Total removal: 87.89 percent

Total biodegradation: 0.55 percent

Total sludge adsorption: 73.15 percent

Total to Air: 14.19 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.05 0.404 1000

Water 11.3 900 1000

Soil 85.5 1.8e+003 1000

Sediment 3.13 8.1e+003 0

Persistence Time: 717 hr

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