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CAS Number: 13844-03-6

SMILES : CC(C)C2CCC3(C)C1CCC(=O)C1C23

CHEM :

MOL FOR: C14 H22 O1

MOL WT : 206.33

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.98

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

Boiling Pt (deg C): 272.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 61.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00654 (Modified Grain method)

VP (Pa, 25 deg C) : 0.872 (Modified Grain method)

Subcooled liquid VP: 0.0143 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 115.1

log Kow used: 2.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12.982 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 9.59E-005 atm-m3/mole (9.71E+000 Pa-m3/mole)

Group Method: 1.04E-005 atm-m3/mole (1.06E+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: 1.543E-005 atm-m3/mole (1.563E+000 Pa-m3/mole)

VP: 0.00654 mm Hg (source: MPBPVP)

WS: 115 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.98 (KowWin est)

Log Kaw used: -2.407 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.387

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4722

Biowin2 (Non-Linear Model) : 0.1094

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3744 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3629

Biowin6 (MITI Non-Linear Model): 0.1404

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6169

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): 1.91 Pa (0.0143 mm Hg)

Log Koa (Koawin est ): 5.387

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

Mackay model : 1.57E-006

Octanol/air (Koa) model: 5.98E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.68E-005

Mackay model : 0.000126

Octanol/air (Koa) model: 4.79E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.9230 E-12 cm3/molecule-sec

Half-Life = 0.717 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.601 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.13E-005 (Junge-Pankow, Mackay avg)

4.79E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1407 L/kg (MCI method)

Log Koc: 3.148 (MCI method)

Koc : 587.5 L/kg (Kow method)

Log Koc: 2.769 (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 = 1.635 (BCF = 43.16 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0007 days (HL = 0.9983 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.913 (BCF = 81.92)

Log BAF Arnot-Gobas method (upper trophic) = 1.913 (BAF = 81.93)

log Kow used: 2.98 (estimated)

Volatilization from Water:

Henry LC: 1.04E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 82.33 hours (3.43 days)

Half-Life from Model Lake : 1019 hours (42.44 days)

Removal In Wastewater Treatment:

Total removal: 6.06 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.38 percent

Total to Air: 0.56 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.66 17.2 1000

Water 17.4 900 1000

Soil 80.6 1.8e+003 1000

Sediment 1.37 8.1e+003 0

Persistence Time: 1.05e+003 hr

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