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CAS Num: 000464-45-9

SMILES : OC(C(C(C1C2)(C)C)(C2)C)C1

CHEM : Bicyclo 2.2.1 heptan-2-ol, 1,7,7-trimethyl-, (1S-endo)-

MOL FOR: C10 H18 O1

MOL WT : 154.25

------------------------------ 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) = 2.85

Log Kow (Exper. database match) = 3.24

Exper. Ref: GRIFFIN,S ET AL. (1999)

Log Kow (Exper. database match) = 3.01

Exper. Ref: GRIFFIN,S ET AL. (1999)

Log Kow (Exper. database match) = 2.69


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

Boiling Pt (deg C): 209.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000429 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0572 (Modified Grain method)

MP (exp database): 207 deg C

BP (exp database): 210 deg C

VP (exp database): 5.02E-02 mm Hg (6.69E+000 Pa) at 25 deg C

Subcooled liquid VP: 3.17 mm Hg (25 deg C, exp database VP )

: 422 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 1186

log Kow used: 2.69 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 740 mg/L (25 deg C)


Water Sol (Exper. database match) = 738 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 742.39 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.70E-006 atm-m3/mole (6.79E-001 Pa-m3/mole)

Group Method: 2.94E-006 atm-m3/mole (2.98E-001 Pa-m3/mole)

Exper Database: 1.38E-05 atm-m3/mole (1.40E+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: 7.341E-008 atm-m3/mole (7.439E-003 Pa-m3/mole)

VP: 0.000429 mm Hg (source: MPBPVP)

WS: 1.19E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.69 (exp database)

Log Kaw used: -3.249 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.939

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4650

Biowin2 (Non-Linear Model) : 0.1809

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5940 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4478 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6349

Biowin6 (MITI Non-Linear Model): 0.5947

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2195

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): 423 Pa (3.17 mm Hg)

Log Koa (Koawin est ): 5.939

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

Mackay model : 7.1E-009

Octanol/air (Koa) model: 2.13E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.56E-007

Mackay model : 5.68E-007

Octanol/air (Koa) model: 1.71E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.4080 E-12 cm3/molecule-sec

Half-Life = 0.938 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.251 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.12E-007 (Junge-Pankow, Mackay avg)

1.71E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 75.77 L/kg (MCI method)

Log Koc: 1.880 (MCI method)

Koc : 100.4 L/kg (Kow method)

Log Koc: 2.002 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.442 (BCF = 27.66 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0674 days (HL = 0.8563 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.658 (BCF = 45.52)

Log BAF Arnot-Gobas method (upper trophic) = 1.658 (BAF = 45.52)

log Kow used: 2.69 (expkow database)

Volatilization from Water:

Henry LC: 1.38E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 53.96 hours (2.248 days)

Half-Life from Model Lake : 692.8 hours (28.87 days)

Removal In Wastewater Treatment:

Total removal: 4.50 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.64 percent

Total to Air: 0.75 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.13 22.5 1000

Water 25.8 900 1000

Soil 72.9 1.8e+003 1000

Sediment 0.143 8.1e+003 0

Persistence Time: 833 hr

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