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CAS Num: 055066-54-1

SMILES : O=C(OC(C(CC1C2)(C2)C)C1(C)C)c(cccc3)c3

CHEM : Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, benzoate

MOL FOR: C17 H22 O2

MOL WT : 258.36

------------------------------ 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) = 5.31

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

Boiling Pt (deg C): 325.13 (Adapted Stein & Brown method)

Melting Pt (deg C): 100.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.4E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0125 (Modified Grain method)

Subcooled liquid VP: 0.000509 mm Hg (25 deg C, Mod-Grain method)

: 0.0678 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.6179

log Kow used: 5.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.94339 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 8.64E-005 atm-m3/mole (8.76E+000 Pa-m3/mole)

Group Method: 1.47E-005 atm-m3/mole (1.49E+000 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: 5.172E-005 atm-m3/mole (5.240E+000 Pa-m3/mole)

VP: 9.4E-005 mm Hg (source: MPBPVP)

WS: 0.618 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.31 (KowWin est)

Log Kaw used: -2.452 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.762

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5590

Biowin2 (Non-Linear Model) : 0.8547

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3662 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4020 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5489

Biowin6 (MITI Non-Linear Model): 0.3591

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4393

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): 0.0679 Pa (0.000509 mm Hg)

Log Koa (Koawin est ): 7.762

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

Mackay model : 4.42E-005

Octanol/air (Koa) model: 1.42E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00159

Mackay model : 0.00352

Octanol/air (Koa) model: 0.00113

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.1509 E-12 cm3/molecule-sec

Half-Life = 1.169 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.026 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00256 (Junge-Pankow, Mackay avg)

0.00113 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9115 L/kg (MCI method)

Log Koc: 3.960 (MCI method)

Koc : 6261 L/kg (Kow method)

Log Koc: 3.797 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.983E-002 L/mol-sec

Kb Half-Life at pH 8: 268.895 days

Kb Half-Life at pH 7: 7.362 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.172 (BCF = 1485 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0735 days (HL = 1.184 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.670 (BCF = 468.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.677 (BAF = 475.3)

log Kow used: 5.31 (estimated)

Volatilization from Water:

Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 65.66 hours (2.736 days)

Half-Life from Model Lake : 851.1 hours (35.46 days)

Removal In Wastewater Treatment:

Total removal: 85.39 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 84.58 percent

Total to Air: 0.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.885 28.1 1000

Water 15.1 900 1000

Soil 76 1.8e+003 1000

Sediment 7.93 8.1e+003 0

Persistence Time: 1.14e+003 hr

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