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CAS Number: 181314-48-7

SMILES : CCCCC1c2c(ccc(c2CCCC)c3c(cc(cc3)C)C)OC1(=O)


MOL FOR: C24 H30 O2

MOL WT : 350.51

------------------------------ 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) = 7.25

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

Boiling Pt (deg C): 494.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 194.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.18E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 8.24E-008 (Modified Grain method)

Subcooled liquid VP: 3.71E-008 mm Hg (25 deg C, Mod-Grain method)

: 4.94E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.00399

log Kow used: 7.25 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.498e-005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 1.78E-005 atm-m3/mole (1.81E+000 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: 7.143E-008 atm-m3/mole (7.238E-003 Pa-m3/mole)

VP: 6.18E-010 mm Hg (source: MPBPVP)

WS: 0.00399 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.25 (KowWin est)

Log Kaw used: -3.138 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.388

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1904

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8621 (weeks )

Biowin4 (Primary Survey Model) : 3.8350 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3196

Biowin6 (MITI Non-Linear Model): 0.1669

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0806

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): 4.95E-006 Pa (3.71E-008 mm Hg)

Log Koa (Koawin est ): 10.388

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

Mackay model : 0.606

Octanol/air (Koa) model: 0.006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.956

Mackay model : 0.98

Octanol/air (Koa) model: 0.324

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.4505 E-12 cm3/molecule-sec

Half-Life = 0.420 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.043 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.968 (Junge-Pankow, Mackay avg)

0.324 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.103E+005 L/kg (MCI method)

Log Koc: 5.851 (MCI method)

Koc : 7.408E+004 L/kg (Kow method)

Log Koc: 4.870 (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 = 4.003 (BCF = 1.008e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4224 days (HL = 2.645 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.364 (BCF = 231.2)

Log BAF Arnot-Gobas method (upper trophic) = 3.086 (BAF = 1220)

log Kow used: 7.25 (estimated)

Volatilization from Water:

Henry LC: 1.78E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 63.49 hours (2.645 days)

Half-Life from Model Lake : 849.6 hours (35.4 days)

Removal In Wastewater Treatment:

Total removal: 93.93 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.15 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 0.303 10.1 1000

Water 7.15 360 1000

Soil 41.8 720 1000

Sediment 50.8 3.24e+003 0

Persistence Time: 1.03e+003 hr

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