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CAS Number:

SMILES : OC1(CCC2C(C1CCO)(C)CCCC2(C)C)C

CHEM :

MOL FOR: C16 H30 O2

MOL WT : 254.42

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 4.29

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

Boiling Pt (deg C): 345.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 115.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.31E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 5.75E-005 (Modified Grain method)

Subcooled liquid VP: 3.41E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000455 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 4.883

log Kow used: 4.29 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 113.46 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.34E-006 atm-m3/mole (1.36E-001 Pa-m3/mole)

Group Method: 2.08E-010 atm-m3/mole (2.11E-005 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: 2.955E-008 atm-m3/mole (2.994E-003 Pa-m3/mole)

VP: 4.31E-007 mm Hg (source: MPBPVP)

WS: 4.88 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.29 (KowWin est)

Log Kaw used: -4.261 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.551

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2334

Biowin2 (Non-Linear Model) : 0.0094

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1606 (months )

Biowin4 (Primary Survey Model) : 3.1498 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5432

Biowin6 (MITI Non-Linear Model): 0.3192

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8213

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): 0.000455 Pa (3.41E-006 mm Hg)

Log Koa (Koawin est ): 8.551

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

Mackay model : 0.0066

Octanol/air (Koa) model: 8.73E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.192

Mackay model : 0.345

Octanol/air (Koa) model: 0.00694

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.5134 E-12 cm3/molecule-sec

Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.073 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.269 (Junge-Pankow, Mackay avg)

0.00694 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 181.5 L/kg (MCI method)

Log Koc: 2.259 (MCI method)

Koc : 298.6 L/kg (Kow method)

Log Koc: 2.475 (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 v3.01):

Log BCF from regression-based method = 2.495 (BCF = 312.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3540 days (HL = 2.26 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.808 (BCF = 642)

Log BAF Arnot-Gobas method (upper trophic) = 2.810 (BAF = 645.2)

log Kow used: 4.29 (estimated)

Volatilization from Water:

Henry LC: 1.34E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 698.6 hours (29.11 days)

Half-Life from Model Lake : 7754 hours (323.1 days)

Removal In Wastewater Treatment:

Total removal: 44.76 percent

Total biodegradation: 0.44 percent

Total sludge adsorption: 44.28 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.235 8.15 1000

Water 18.5 1.44e+003 1000

Soil 81 2.88e+003 1000

Sediment 0.212 1.3e+004 0

Persistence Time: 1.44e+003 hr

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