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CAS Number: 121199-28-8

SMILES : CC1COC(O1)C2=CCC(CC2)C(=C)C

CHEM :

MOL FOR: C13 H20 O2

MOL WT : 208.30

------------------------------ 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) = 4.03

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

Boiling Pt (deg C): 272.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 36.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0109 (Modified Grain method)

VP (Pa, 25 deg C) : 1.45 (Modified Grain method)

Subcooled liquid VP: 0.0139 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 14.29

log Kow used: 4.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 176.77 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ethers

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

Bond Method : 1.53E-004 atm-m3/mole (1.55E+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: 2.091E-004 atm-m3/mole (2.118E+001 Pa-m3/mole)

VP: 0.0109 mm Hg (source: MPBPVP)

WS: 14.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.03 (KowWin est)

Log Kaw used: -2.204 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.234

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0463

Biowin2 (Non-Linear Model) : 0.0011

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7215 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5277 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2310

Biowin6 (MITI Non-Linear Model): 0.0465

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4198

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): 1.85 Pa (0.0139 mm Hg)

Log Koa (Koawin est ): 6.234

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

Mackay model : 1.62E-006

Octanol/air (Koa) model: 4.21E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.85E-005

Mackay model : 0.000129

Octanol/air (Koa) model: 3.37E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 163.5940 E-12 cm3/molecule-sec

Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.785 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.336 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

9.4E-005 (Junge-Pankow, Mackay avg)

3.37E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 390.5 L/kg (MCI method)

Log Koc: 2.592 (MCI method)

Koc : 939.8 L/kg (Kow method)

Log Koc: 2.973 (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 = 2.327 (BCF = 212.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3310 days (HL = 2.143 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.699 (BCF = 499.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.700 (BAF = 501)

log Kow used: 4.03 (estimated)

Volatilization from Water:

Henry LC: 0.000153 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.996 hours

Half-Life from Model Lake : 197.3 hours (8.222 days)

Removal In Wastewater Treatment:

Total removal: 35.44 percent

Total biodegradation: 0.32 percent

Total sludge adsorption: 30.30 percent

Total to Air: 4.82 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0391 0.446 1000

Water 15.6 900 1000

Soil 84 1.8e+003 1000

Sediment 0.338 8.1e+003 0

Persistence Time: 825 hr

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