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CAS Number: 2226-03-1

SMILES : O=C(OCC=C(C(CC1C2)C2)C1(C)C)C

CHEM : Ethanol, 2-(3,3-dimethylbicyclo 2.2.1 hept-2-ylidene)-, acetate

MOL FOR: C13 H20 O2

MOL WT : 208.30

------------------------------ 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) = 4.30

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

Boiling Pt (deg C): 260.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00844 (Modified Grain method)

VP (Pa, 25 deg C) : 1.13 (Modified Grain method)

Subcooled liquid VP: 0.0154 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 8.429

log Kow used: 4.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 19.352 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 6.02E-004 atm-m3/mole (6.10E+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: 2.744E-004 atm-m3/mole (2.781E+001 Pa-m3/mole)

VP: 0.00844 mm Hg (source: MPBPVP)

WS: 8.43 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.30 (KowWin est)

Log Kaw used: -1.609 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.909

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6386

Biowin2 (Non-Linear Model) : 0.9174

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6669 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6227 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6447

Biowin6 (MITI Non-Linear Model): 0.5804

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1063

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): 2.05 Pa (0.0154 mm Hg)

Log Koa (Koawin est ): 5.909

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

Mackay model : 1.46E-006

Octanol/air (Koa) model: 1.99E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.28E-005

Mackay model : 0.000117

Octanol/air (Koa) model: 1.59E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 93.8395 E-12 cm3/molecule-sec

Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.368 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

8.48E-005 (Junge-Pankow, Mackay avg)

1.59E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 911.4 L/kg (MCI method)

Log Koc: 2.960 (MCI method)

Koc : 1730 L/kg (Kow method)

Log Koc: 3.238 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec

Kb Half-Life at pH 8: 23.141 days

Kb Half-Life at pH 7: 231.410 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.504 (BCF = 319.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0115 days (HL = 1.027 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.554 (BCF = 358.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.555 (BAF = 358.7)

log Kow used: 4.30 (estimated)

Volatilization from Water:

Henry LC: 0.000602 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.876 hours

Half-Life from Model Lake : 152.4 hours (6.35 days)

Removal In Wastewater Treatment:

Total removal: 53.75 percent

Total biodegradation: 0.38 percent

Total sludge adsorption: 41.88 percent

Total to Air: 11.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.17 1.58 1000

Water 12.7 900 1000

Soil 86.5 1.8e+003 1000

Sediment 0.641 8.1e+003 0

Persistence Time: 757 hr

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