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CAS Num: 069486-14-2


CHEM : 5,8-Methano-2H-1-benzopyran-2-one, 6-ethylideneoctahydro-

MOL FOR: C12 H16 O2

MOL WT : 192.26

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.92

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

Boiling Pt (deg C): 314.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 61.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000419 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0558 (Modified Grain method)

Subcooled liquid VP: 0.000925 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1100

log Kow used: 1.92 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 41.779 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.00E-004 atm-m3/mole (2.02E+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: 9.636E-008 atm-m3/mole (9.764E-003 Pa-m3/mole)

VP: 0.000419 mm Hg (source: MPBPVP)

WS: 1.1E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.92 (KowWin est)

Log Kaw used: -2.087 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.007

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8302

Biowin2 (Non-Linear Model) : 0.9874

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9145 (weeks )

Biowin4 (Primary Survey Model) : 3.7993 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6192

Biowin6 (MITI Non-Linear Model): 0.4745

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5326

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.123 Pa (0.000925 mm Hg)

Log Koa (Koawin est ): 4.007

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

Mackay model : 2.43E-005

Octanol/air (Koa) model: 2.49E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000878

Mackay model : 0.00194

Octanol/air (Koa) model: 2E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 98.1160 E-12 cm3/molecule-sec

Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.308 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00141 (Junge-Pankow, Mackay avg)

2E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 697.5 L/kg (MCI method)

Log Koc: 2.844 (MCI method)

Koc : 83.47 L/kg (Kow method)

Log Koc: 1.922 (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 = 0.933 (BCF = 8.573 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7738 days (HL = 0.1683 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.896 (BCF = 7.872)

Log BAF Arnot-Gobas method (upper trophic) = 0.896 (BAF = 7.872)

log Kow used: 1.92 (estimated)

Volatilization from Water:

Henry LC: 0.0002 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.474 hours

Half-Life from Model Lake : 176 hours (7.333 days)

Removal In Wastewater Treatment:

Total removal: 10.81 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.94 percent

Total to Air: 8.79 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0796 0.514 1000

Water 20.3 360 1000

Soil 79.1 720 1000

Sediment 0.528 3.24e+003 0

Persistence Time: 410 hr

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