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CAS Number: 208329-97-9

SMILES : CCCCCCCCCCCCCCCCCc1ccco1

CHEM :

MOL FOR: C21 H38 O1

MOL WT : 306.54

------------------------------ 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) = 9.77

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

Boiling Pt (deg C): 363.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 103.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.06E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00142 (Modified Grain method)

Subcooled liquid VP: 6.26E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00835 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5.121e-005

log Kow used: 9.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.3787e-005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 5.52E-001 atm-m3/mole (5.59E+004 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: 8.349E-002 atm-m3/mole (8.459E+003 Pa-m3/mole)

VP: 1.06E-005 mm Hg (source: MPBPVP)

WS: 5.12E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 9.77 (KowWin est)

Log Kaw used: 1.353 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.417

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7647

Biowin2 (Non-Linear Model) : 0.7459

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7453 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6060 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5108

Biowin6 (MITI Non-Linear Model): 0.5924

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4206

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): 0.00835 Pa (6.26E-005 mm Hg)

Log Koa (Koawin est ): 8.417

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

Mackay model : 0.000359

Octanol/air (Koa) model: 6.41E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0128

Mackay model : 0.028

Octanol/air (Koa) model: 0.0051

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 122.8840 E-12 cm3/molecule-sec

Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.044 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0204 (Junge-Pankow, Mackay avg)

0.0051 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.989E+006 L/kg (MCI method)

Log Koc: 6.299 (MCI method)

Koc : 3.013E+008 L/kg (Kow method)

Log Koc: 8.479 (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 = 2.171 (BCF = 148.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.6045 days (HL = 40.23 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.125 (BCF = 13.35)

Log BAF Arnot-Gobas method (upper trophic) = 4.120 (BAF = 1.318e+004)

log Kow used: 9.77 (estimated)

Volatilization from Water:

Henry LC: 0.552 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.788 hours

Half-Life from Model Lake : 166.3 hours (6.93 days)

Removal In Wastewater Treatment:

Total removal: 94.05 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.20 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.105 2.09 1000

Water 17.8 900 1000

Soil 75 1.8e+003 1000

Sediment 7.08 8.1e+003 0

Persistence Time: 1.03e+003 hr

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