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CAS Num: 003526-75-8

SMILES : OC(C(CCC(C(C1C(C2)C)C2)C)C1)(C)C

CHEM : 5-Azulenemethanol, decahydro-.alpha.,.alpha.,3,8-tetramethyl-, 3S-(3

.alpha.,3a.beta.,5.alpha.,8.alpha.,8a.beta.) -

MOL FOR: C15 H28 O1

MOL WT : 224.39

------------------------------ 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) = 4.86

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

Boiling Pt (deg C): 289.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 56.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000134 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0179 (Modified Grain method)

Subcooled liquid VP: 0.000264 mm Hg (25 deg C, Mod-Grain method)

: 0.0352 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.531

log Kow used: 4.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11.022 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.76E-005 atm-m3/mole (2.80E+000 Pa-m3/mole)

Group Method: 1.54E-005 atm-m3/mole (1.56E+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: 5.253E-006 atm-m3/mole (5.323E-001 Pa-m3/mole)

VP: 0.000134 mm Hg (source: MPBPVP)

WS: 7.53 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.86 (KowWin est)

Log Kaw used: -2.948 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.808

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4568

Biowin2 (Non-Linear Model) : 0.1300

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4912 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3706 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2747

Biowin6 (MITI Non-Linear Model): 0.0502

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2192

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): 0.0352 Pa (0.000264 mm Hg)

Log Koa (Koawin est ): 7.808

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

Mackay model : 8.52E-005

Octanol/air (Koa) model: 1.58E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00307

Mackay model : 0.00677

Octanol/air (Koa) model: 0.00126

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.1434 E-12 cm3/molecule-sec

Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.561 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00492 (Junge-Pankow, Mackay avg)

0.00126 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1367 L/kg (MCI method)

Log Koc: 3.136 (MCI method)

Koc : 1592 L/kg (Kow method)

Log Koc: 3.202 (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 = 2.871 (BCF = 742.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2538 days (HL = 17.94 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.529 (BCF = 3378)

Log BAF Arnot-Gobas method (upper trophic) = 3.754 (BAF = 5676)

log Kow used: 4.86 (estimated)

Volatilization from Water:

Henry LC: 1.54E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 58.48 hours (2.437 days)

Half-Life from Model Lake : 763.6 hours (31.81 days)

Removal In Wastewater Treatment:

Total removal: 72.87 percent

Total biodegradation: 0.64 percent

Total sludge adsorption: 72.03 percent

Total to Air: 0.20 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.402 9.12 1000

Water 17.1 900 1000

Soil 81.2 1.8e+003 1000

Sediment 1.3 8.1e+003 0

Persistence Time: 1.04e+003 hr

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