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CAS Num: 052557-97-8


CHEM : Bicyclo[2.2.1]heptane-2-carboxylic acid, 3,3-dimethyl-, methyl ester

MOL FOR: C11 H18 O2

MOL WT : 182.26

------------------------------ 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) = 3.40

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

Boiling Pt (deg C): 216.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.153 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 20.4 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 66.57

log Kow used: 3.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 92.562 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.29E-004 atm-m3/mole (3.33E+001 Pa-m3/mole)

Group Method: 6.58E-005 atm-m3/mole (6.67E+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: 5.512E-004 atm-m3/mole (5.585E+001 Pa-m3/mole)

VP: 0.153 mm Hg (source: MPBPVP)

WS: 66.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.40 (KowWin est)

Log Kaw used: -1.871 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.271

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6510

Biowin2 (Non-Linear Model) : 0.9414

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6603 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6790

Biowin6 (MITI Non-Linear Model): 0.6198

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1933

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): 18.9 Pa (0.142 mm Hg)

Log Koa (Koawin est ): 5.271

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

Mackay model : 1.58E-007

Octanol/air (Koa) model: 4.58E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.72E-006

Mackay model : 1.27E-005

Octanol/air (Koa) model: 3.67E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.4793 E-12 cm3/molecule-sec

Half-Life = 1.651 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.809 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.2E-006 (Junge-Pankow, Mackay avg)

3.67E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 283.8 L/kg (MCI method)

Log Koc: 2.453 (MCI method)

Koc : 549.7 L/kg (Kow method)

Log Koc: 2.740 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.368E-002 L/mol-sec

Kb Half-Life at pH 8: 149.445 days

Kb Half-Life at pH 7: 4.092 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.913 (BCF = 81.76 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3079 days (HL = 0.4922 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.066 (BCF = 116.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.066 (BAF = 116.3)

log Kow used: 3.40 (estimated)

Volatilization from Water:

Henry LC: 6.58E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 13.39 hours

Half-Life from Model Lake : 259.3 hours (10.8 days)

Removal In Wastewater Treatment:

Total removal: 13.80 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 10.61 percent

Total to Air: 3.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.8 39.6 1000

Water 17.7 900 1000

Soil 80.2 1.8e+003 1000

Sediment 0.285 8.1e+003 0

Persistence Time: 896 hr

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