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CAS Num: 020279-25-8

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

CHEM : Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, propanoate

MOL FOR: C13 H22 O2

MOL WT : 210.32

------------------------------ 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) = 4.35

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

Boiling Pt (deg C): 244.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 44.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0236 (Modified Grain method)

VP (Pa, 25 deg C) : 3.15 (Modified Grain method)

Subcooled liquid VP: 0.0359 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 7.491

log Kow used: 4.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13.228 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.80E-004 atm-m3/mole (5.87E+001 Pa-m3/mole)

Group Method: 1.34E-004 atm-m3/mole (1.36E+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: 8.718E-004 atm-m3/mole (8.834E+001 Pa-m3/mole)

VP: 0.0236 mm Hg (source: MPBPVP)

WS: 7.49 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.35 (KowWin est)

Log Kaw used: -1.625 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.975

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4537

Biowin2 (Non-Linear Model) : 0.6582

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4504 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4664 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7005

Biowin6 (MITI Non-Linear Model): 0.6584

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2340

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): 4.79 Pa (0.0359 mm Hg)

Log Koa (Koawin est ): 5.975

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

Mackay model : 6.27E-007

Octanol/air (Koa) model: 2.32E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.26E-005

Mackay model : 5.01E-005

Octanol/air (Koa) model: 1.85E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.1559 E-12 cm3/molecule-sec

Half-Life = 1.311 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.737 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.64E-005 (Junge-Pankow, Mackay avg)

1.85E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 808.3 L/kg (MCI method)

Log Koc: 2.908 (MCI method)

Koc : 1843 L/kg (Kow method)

Log Koc: 3.266 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.059E-002 L/mol-sec

Kb Half-Life at pH 8: 99.536 days

Kb Half-Life at pH 7: 2.725 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.536 (BCF = 343.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1312 days (HL = 0.7392 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.440 (BCF = 275.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.440 (BAF = 275.6)

log Kow used: 4.35 (estimated)

Volatilization from Water:

Henry LC: 0.000134 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.816 hours

Half-Life from Model Lake : 206.9 hours (8.62 days)

Removal In Wastewater Treatment:

Total removal: 50.24 percent

Total biodegradation: 0.44 percent

Total sludge adsorption: 46.61 percent

Total to Air: 3.19 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.57 31.5 1000

Water 14.1 900 1000

Soil 83.7 1.8e+003 1000

Sediment 0.628 8.1e+003 0

Persistence Time: 931 hr

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