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CAS Number: 77923-74-1

SMILES : CC1(CCCC2C13CCC(C3)C2(=O))C

CHEM :

MOL FOR: C13 H20 O1

MOL WT : 192.30

------------------------------ 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) = 3.65

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

Boiling Pt (deg C): 263.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 60.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0104 (Modified Grain method)

VP (Pa, 25 deg C) : 1.39 (Modified Grain method)

Subcooled liquid VP: 0.0223 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 36.72

log Kow used: 3.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 56.308 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 7.22E-005 atm-m3/mole (7.32E+000 Pa-m3/mole)

Group Method: 6.58E-006 atm-m3/mole (6.67E-001 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: 7.166E-005 atm-m3/mole (7.261E+000 Pa-m3/mole)

VP: 0.0104 mm Hg (source: MPBPVP)

WS: 36.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.65 (KowWin est)

Log Kaw used: -2.530 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.180

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2950

Biowin2 (Non-Linear Model) : 0.0260

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3275 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2412 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5371

Biowin6 (MITI Non-Linear Model): 0.4513

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0246

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): 2.97 Pa (0.0223 mm Hg)

Log Koa (Koawin est ): 6.180

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

Mackay model : 1.01E-006

Octanol/air (Koa) model: 3.72E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.64E-005

Mackay model : 8.07E-005

Octanol/air (Koa) model: 2.97E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.5585 E-12 cm3/molecule-sec

Half-Life = 0.687 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.250 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.86E-005 (Junge-Pankow, Mackay avg)

2.97E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 784.7 L/kg (MCI method)

Log Koc: 2.895 (MCI method)

Koc : 1379 L/kg (Kow method)

Log Koc: 3.140 (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 = 2.074 (BCF = 118.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0546 days (HL = 1.134 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.374 (BCF = 236.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.374 (BAF = 236.5)

log Kow used: 3.65 (estimated)

Volatilization from Water:

Henry LC: 6.58E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 124.8 hours (5.2 days)

Half-Life from Model Lake : 1478 hours (61.57 days)

Removal In Wastewater Treatment:

Total removal: 17.20 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 16.68 percent

Total to Air: 0.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.635 16.5 1000

Water 18.2 900 1000

Soil 80.4 1.8e+003 1000

Sediment 0.789 8.1e+003 0

Persistence Time: 1.04e+003 hr

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