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CAS Number:

SMILES : CC1C=CC2(O1)C(CCCC2(C)O)(C)C

CHEM :

MOL FOR: C13 H22 O2

MOL WT : 210.32

------------------------------ 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) = 3.16

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

Boiling Pt (deg C): 275.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 69.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000245 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0327 (Modified Grain method)

Subcooled liquid VP: 0.000642 mm Hg (25 deg C, Mod-Grain method)

: 0.0857 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 251.8

log Kow used: 3.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1515.5 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 : 1.22E-007 atm-m3/mole (1.23E-002 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: 2.693E-007 atm-m3/mole (2.728E-002 Pa-m3/mole)

VP: 0.000245 mm Hg (source: MPBPVP)

WS: 252 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.16 (KowWin est)

Log Kaw used: -5.302 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.462

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2517

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0894 (months )

Biowin4 (Primary Survey Model) : 3.0742 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3764

Biowin6 (MITI Non-Linear Model): 0.1491

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2098

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): 0.0856 Pa (0.000642 mm Hg)

Log Koa (Koawin est ): 8.462

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

Mackay model : 3.5E-005

Octanol/air (Koa) model: 7.11E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00126

Mackay model : 0.0028

Octanol/air (Koa) model: 0.00566

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 72.3240 E-12 cm3/molecule-sec

Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.775 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

0.00203 (Junge-Pankow, Mackay avg)

0.00566 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 91.06 L/kg (MCI method)

Log Koc: 1.959 (MCI method)

Koc : 148.2 L/kg (Kow method)

Log Koc: 2.171 (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 = 1.750 (BCF = 56.29 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1027 days (HL = 1.267 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.073 (BCF = 118.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.074 (BAF = 118.4)

log Kow used: 3.16 (estimated)

Volatilization from Water:

Henry LC: 1.22E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6961 hours (290.1 days)

Half-Life from Model Lake : 7.606E+004 hours (3169 days)

Removal In Wastewater Treatment:

Total removal: 7.31 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.17 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.104 3.1 1000

Water 22.6 1.44e+003 1000

Soil 77.2 2.88e+003 1000

Sediment 0.147 1.3e+004 0

Persistence Time: 1.31e+003 hr

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