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CAS Number: 2212-90-0

SMILES : CC(C)C1CC2(C3(CCCC2(OC1C3)O)C)C

CHEM :

MOL FOR: C15 H26 O2

MOL WT : 238.37

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.43

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

Boiling Pt (deg C): 294.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 85.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.85E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00647 (Modified Grain method)

Subcooled liquid VP: 0.000186 mm Hg (25 deg C, Mod-Grain method)

: 0.0248 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 104

log Kow used: 3.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 59.04 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.35E-008 atm-m3/mole (1.37E-003 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.463E-007 atm-m3/mole (1.482E-002 Pa-m3/mole)

VP: 4.85E-005 mm Hg (source: MPBPVP)

WS: 104 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.43 (KowWin est)

Log Kaw used: -6.258 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.688

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2651

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0274 (months )

Biowin4 (Primary Survey Model) : 3.0338 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2818

Biowin6 (MITI Non-Linear Model): 0.0859

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.4292

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): 0.0248 Pa (0.000186 mm Hg)

Log Koa (Koawin est ): 9.688

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

Mackay model : 0.000121

Octanol/air (Koa) model: 0.0012

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00435

Mackay model : 0.00958

Octanol/air (Koa) model: 0.0874

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.3821 E-12 cm3/molecule-sec

Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.733 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00697 (Junge-Pankow, Mackay avg)

0.0874 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 304.6 L/kg (MCI method)

Log Koc: 2.484 (MCI method)

Koc : 209.1 L/kg (Kow method)

Log Koc: 2.320 (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 = 1.931 (BCF = 85.37 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0688 days (HL = 0.8535 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.201 (BCF = 158.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.201 (BAF = 158.8)

log Kow used: 3.43 (estimated)

Volatilization from Water:

Henry LC: 1.35E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.696E+004 hours (2790 days)

Half-Life from Model Lake : 7.306E+005 hours (3.044E+004 days)

Removal In Wastewater Treatment:

Total removal: 11.54 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.36 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0531 7.47 1000

Water 12.8 1.44e+003 1000

Soil 86.9 2.88e+003 1000

Sediment 0.237 1.3e+004 0

Persistence Time: 2.21e+003 hr

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