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CAS Number: 125811-37-2

SMILES : CC=1CCC2=C(C)COC2C=1

CHEM : 3,6-dimethyl-2,4,5,7a-tetrahydrobenzofuran

MOL FOR: C10 H14 O1

MOL WT : 150.22

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.66

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

Boiling Pt (deg C): 207.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 6.41 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.36 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 48 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 56.63

log Kow used: 3.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 168.89 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 : Incomplete

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: 1.257E-003 atm-m3/mole (1.273E+002 Pa-m3/mole)

VP: 0.36 mm Hg (source: MPBPVP)

WS: 56.6 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3287

Biowin2 (Non-Linear Model) : 0.0722

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8585 (weeks )

Biowin4 (Primary Survey Model) : 3.6213 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3516

Biowin6 (MITI Non-Linear Model): 0.1933

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1385

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): 44.4 Pa (0.333 mm Hg)

Log Koa (): not available

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

Mackay model : 6.76E-008

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.44E-006

Mackay model : 5.41E-006

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 123.0784 E-12 cm3/molecule-sec

Ozone Reaction:

OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec

Half-Life = 0.010 Days (at 7E11 mol/cm3)

Half-Life = 13.752 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.92E-006 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 160.7 L/kg (MCI method)

Log Koc: 2.206 (MCI method)

Koc : 722.7 L/kg (Kow method)

Log Koc: 2.859 (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 = 2.082 (BCF = 120.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6313 days (HL = 4.279 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.580 (BCF = 380.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.582 (BAF = 382)

log Kow used: 3.66 (estimated)

Volatilization from Water:

Henry LC: 0.00126 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.822 hours

Half-Life from Model Lake : 122.6 hours (5.11 days)

Removal In Wastewater Treatment:

Total removal: 43.56 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 14.52 percent

Total to Air: 28.88 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0905 0.207 1000

Water 31.5 360 1000

Soil 68.1 720 1000

Sediment 0.256 3.24e+003 0

Persistence Time: 216 hr

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