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CAS Number: 830322-14-0

SMILES : OC1CCC(CCC(C)C)CC1

CHEM :

MOL FOR: C11 H22 O1

MOL WT : 170.30

------------------------------ 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) = 3.95

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

Boiling Pt (deg C): 242.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 8.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00519 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.692 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 84.67

log Kow used: 3.95 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 285.88 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.02E-005 atm-m3/mole (2.05E+000 Pa-m3/mole)

Group Method: 3.01E-005 atm-m3/mole (3.05E+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: 1.374E-005 atm-m3/mole (1.392E+000 Pa-m3/mole)

VP: 0.00519 mm Hg (source: MPBPVP)

WS: 84.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.95 (KowWin est)

Log Kaw used: -3.083 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.033

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8252

Biowin2 (Non-Linear Model) : 0.8466

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9828 (weeks )

Biowin4 (Primary Survey Model) : 3.7315 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5194

Biowin6 (MITI Non-Linear Model): 0.5247

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2947

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.661 Pa (0.00496 mm Hg)

Log Koa (Koawin est ): 7.033

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

Mackay model : 4.54E-006

Octanol/air (Koa) model: 2.65E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000164

Mackay model : 0.000363

Octanol/air (Koa) model: 0.000212

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.2217 E-12 cm3/molecule-sec

Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.089 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000263 (Junge-Pankow, Mackay avg)

0.000212 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 175.3 L/kg (MCI method)

Log Koc: 2.244 (MCI method)

Koc : 499.5 L/kg (Kow method)

Log Koc: 2.699 (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 = 2.270 (BCF = 186.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0650 days (HL = 0.8609 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.417 (BCF = 261.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.417 (BAF = 261.3)

log Kow used: 3.95 (estimated)

Volatilization from Water:

Henry LC: 3.01E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 26.72 hours (1.113 days)

Half-Life from Model Lake : 400.9 hours (16.7 days)

Removal In Wastewater Treatment:

Total removal: 28.82 percent

Total biodegradation: 0.30 percent

Total sludge adsorption: 27.35 percent

Total to Air: 1.17 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.11 10.2 1000

Water 25.5 360 1000

Soil 73.1 720 1000

Sediment 0.221 3.24e+003 0

Persistence Time: 432 hr

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