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CAS Number: 76-50-6

SMILES : O=C(OC(C(C(C1C2)(C)C)(C2)C)C1)CC(C)C

CHEM : Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo 2.2.1 hept-2-yl este

r, endo-

MOL FOR: C15 H26 O2

MOL WT : 238.37

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 5.26

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

Boiling Pt (deg C): 268.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 56.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0182 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.43 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 257.5 deg C

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

Water Solubility at 25 deg C (mg/L): 0.8885

log Kow used: 5.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.1187 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.02E-003 atm-m3/mole (1.03E+002 Pa-m3/mole)

Group Method: 3.22E-004 atm-m3/mole (3.27E+001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 6.425E-003 atm-m3/mole (6.510E+002 Pa-m3/mole)

VP: 0.0182 mm Hg (source: MPBPVP)

WS: 0.888 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.26 (KowWin est)

Log Kaw used: -1.380 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.640

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4404

Biowin2 (Non-Linear Model) : 0.5639

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3884 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4259 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5668

Biowin6 (MITI Non-Linear Model): 0.4417

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4794

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): 2.41 Pa (0.0181 mm Hg)

Log Koa (Koawin est ): 6.640

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

Mackay model : 1.24E-006

Octanol/air (Koa) model: 1.07E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.49E-005

Mackay model : 9.94E-005

Octanol/air (Koa) model: 8.57E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.7759 E-12 cm3/molecule-sec

Half-Life = 0.993 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.911 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.22E-005 (Junge-Pankow, Mackay avg)

8.57E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2258 L/kg (MCI method)

Log Koc: 3.354 (MCI method)

Koc : 5874 L/kg (Kow method)

Log Koc: 3.769 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.331E-002 L/mol-sec

Kb Half-Life at pH 8: 1.650 years

Kb Half-Life at pH 7: 16.497 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.135 (BCF = 1366 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1300 days (HL = 1.349 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.725 (BCF = 531.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.733 (BAF = 540.3)

log Kow used: 5.26 (estimated)

Volatilization from Water:

Henry LC: 0.000322 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.383 hours

Half-Life from Model Lake : 177.3 hours (7.386 days)

Removal In Wastewater Treatment:

Total removal: 84.87 percent

Total biodegradation: 0.70 percent

Total sludge adsorption: 82.69 percent

Total to Air: 1.47 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.36 23.8 1000

Water 11.4 900 1000

Soil 85.8 1.8e+003 1000

Sediment 1.45 8.1e+003 0

Persistence Time: 938 hr

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