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CAS Num: 013341-72-5


CHEM : 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-

MOL FOR: C10 H14 O2

MOL WT : 166.22

------------------------------ 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) = 2.28

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

Boiling Pt (deg C): 285.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 41.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00304 (Modified Grain method)

VP (Pa, 25 deg C) : 0.405 (Modified Grain method)

Subcooled liquid VP: 0.00427 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 725.4

log Kow used: 2.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 421.08 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 2.04E-003 atm-m3/mole (2.07E+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: 9.166E-007 atm-m3/mole (9.287E-002 Pa-m3/mole)

VP: 0.00304 mm Hg (source: MPBPVP)

WS: 725 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.28 (KowWin est)

Log Kaw used: -1.079 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.359

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8426

Biowin2 (Non-Linear Model) : 0.9912

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9721 (weeks )

Biowin4 (Primary Survey Model) : 3.8369 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6463

Biowin6 (MITI Non-Linear Model): 0.6599

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5677

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): 0.569 Pa (0.00427 mm Hg)

Log Koa (Koawin est ): 3.359

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

Mackay model : 5.27E-006

Octanol/air (Koa) model: 5.61E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00019

Mackay model : 0.000421

Octanol/air (Koa) model: 4.49E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 117.3652 E-12 cm3/molecule-sec

Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.094 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec

Half-Life = 0.024 Days (at 7E11 mol/cm3)

Half-Life = 34.337 Min

Fraction sorbed to airborne particulates (phi):

0.000306 (Junge-Pankow, Mackay avg)

4.49E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 183.9 L/kg (MCI method)

Log Koc: 2.265 (MCI method)

Koc : 132 L/kg (Kow method)

Log Koc: 2.121 (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 = 1.170 (BCF = 14.81 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5717 days (HL = 0.2681 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.227 (BCF = 16.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.227 (BAF = 16.88)

log Kow used: 2.28 (estimated)

Volatilization from Water:

Henry LC: 0.00204 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.686 hours

Half-Life from Model Lake : 126.5 hours (5.271 days)

Removal In Wastewater Treatment:

Total removal: 46.24 percent

Total biodegradation: 0.06 percent

Total sludge adsorption: 1.69 percent

Total to Air: 44.49 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.241 0.454 1000

Water 35.3 360 1000

Soil 64.2 720 1000

Sediment 0.316 3.24e+003 0

Persistence Time: 187 hr

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