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CAS Number:

SMILES : C=CC1(C)CCC(O1)C(C)c2ccco2


MOL FOR: C13 H18 O2

MOL WT : 206.29

------------------------------ 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) = 4.08

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

Boiling Pt (deg C): 254.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 47.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0133 (Modified Grain method)

VP (Pa, 25 deg C) : 1.77 (Modified Grain method)

Subcooled liquid VP: 0.0211 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 13.44

log Kow used: 4.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 75.062 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 : 2.09E-005 atm-m3/mole (2.11E+000 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: 2.686E-004 atm-m3/mole (2.722E+001 Pa-m3/mole)

VP: 0.0133 mm Hg (source: MPBPVP)

WS: 13.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.08 (KowWin est)

Log Kaw used: -3.068 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.148

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1727

Biowin2 (Non-Linear Model) : 0.0110

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4477 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3184 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2537

Biowin6 (MITI Non-Linear Model): 0.1144

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7033

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): 2.81 Pa (0.0211 mm Hg)

Log Koa (Koawin est ): 7.148

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

Mackay model : 1.07E-006

Octanol/air (Koa) model: 3.45E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.85E-005

Mackay model : 8.53E-005

Octanol/air (Koa) model: 0.000276

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 140.3504 E-12 cm3/molecule-sec

Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.915 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.19E-005 (Junge-Pankow, Mackay avg)

0.000276 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2836 L/kg (MCI method)

Log Koc: 3.453 (MCI method)

Koc : 1234 L/kg (Kow method)

Log Koc: 3.091 (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 = 2.356 (BCF = 226.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0138 days (HL = 1.032 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.509 (BCF = 322.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.509 (BAF = 323)

log Kow used: 4.08 (estimated)

Volatilization from Water:

Henry LC: 2.09E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 41.7 hours (1.738 days)

Half-Life from Model Lake : 575.4 hours (23.97 days)

Removal In Wastewater Treatment:

Total removal: 34.45 percent

Total biodegradation: 0.35 percent

Total sludge adsorption: 33.36 percent

Total to Air: 0.75 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0889 1.81 1000

Water 16.2 900 1000

Soil 81.1 1.8e+003 1000

Sediment 2.62 8.1e+003 0

Persistence Time: 1.05e+003 hr

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