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CAS Number: 20085-85-2

SMILES : Cc1coc2c1C(=O)C(C(C2)(C)C=C)C(=C)C

CHEM : (5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofu


MOL FOR: C15 H18 O2

MOL WT : 230.31

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

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 5.06

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

Boiling Pt (deg C): 312.37 (Adapted Stein & Brown method)

Melting Pt (deg C): 89.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000242 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0323 (Modified Grain method)

Subcooled liquid VP: 0.00101 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.441

log Kow used: 5.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.6192 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 2.50E-005 atm-m3/mole (2.54E+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: 5.089E-005 atm-m3/mole (5.157E+000 Pa-m3/mole)

VP: 0.000242 mm Hg (source: MPBPVP)

WS: 1.44 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.06 (KowWin est)

Log Kaw used: -2.991 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.051

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5701

Biowin2 (Non-Linear Model) : 0.2169

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3059 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2027 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2505

Biowin6 (MITI Non-Linear Model): 0.0734

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9663

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): 0.135 Pa (0.00101 mm Hg)

Log Koa (Koawin est ): 8.051

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

Mackay model : 2.23E-005

Octanol/air (Koa) model: 2.76E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000804

Mackay model : 0.00178

Octanol/air (Koa) model: 0.0022

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 198.5012 E-12 cm3/molecule-sec

Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.647 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec

Half-Life = 0.833 Days (at 7E11 mol/cm3)

Half-Life = 20.003 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00129 (Junge-Pankow, Mackay avg)

0.0022 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3899 L/kg (MCI method)

Log Koc: 3.591 (MCI method)

Koc : 8309 L/kg (Kow method)

Log Koc: 3.920 (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 = 2.422 (BCF = 264.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4361 days (HL = 2.729 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.004 (BCF = 1008)

Log BAF Arnot-Gobas method (upper trophic) = 3.022 (BAF = 1052)

log Kow used: 5.06 (estimated)

Volatilization from Water:

Henry LC: 2.5E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 37.09 hours (1.545 days)

Half-Life from Model Lake : 531.9 hours (22.16 days)

Removal In Wastewater Treatment:

Total removal: 79.60 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 78.70 percent

Total to Air: 0.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0605 1.21 1000

Water 15.7 900 1000

Soil 80.8 1.8e+003 1000

Sediment 3.49 8.1e+003 0

Persistence Time: 1.06e+003 hr

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