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CAS Number: 79473-24-8

SMILES : C=CCC=CCC=CCCCCCCCc1cc(cc(c1)O)O

CHEM :

MOL FOR: C21 H30 O2

MOL WT : 314.47

------------------------------ 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) = 7.89

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

Boiling Pt (deg C): 436.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 171.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.24E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.65E-007 (Modified Grain method)

Subcooled liquid VP: 4.03E-008 mm Hg (25 deg C, Mod-Grain method)

: 5.37E-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): 0.007032

log Kow used: 7.89 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.040551 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.96E-009 atm-m3/mole (1.99E-004 Pa-m3/mole)

Group Method: 2.62E-010 atm-m3/mole (2.66E-005 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: 7.296E-008 atm-m3/mole (7.393E-003 Pa-m3/mole)

VP: 1.24E-009 mm Hg (source: MPBPVP)

WS: 0.00703 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.89 (KowWin est)

Log Kaw used: -7.096 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.986

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8841

Biowin2 (Non-Linear Model) : 0.7186

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5421 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4049 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3126

Biowin6 (MITI Non-Linear Model): 0.1539

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2827

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): 5.37E-006 Pa (4.03E-008 mm Hg)

Log Koa (Koawin est ): 14.986

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

Mackay model : 0.558

Octanol/air (Koa) model: 238

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.953

Mackay model : 0.978

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 350.6109 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 365.8109 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 21.965 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 21.052 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 27.200001 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 41.200001 E-17 cm3/molecule-sec [Trans-]

Half-Life = 60.671 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 40.054 Min (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.965 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.8E+006 L/kg (MCI method)

Log Koc: 6.255 (MCI method)

Koc : 4.197E+005 L/kg (Kow method)

Log Koc: 5.623 (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 = 3.092 (BCF = 1236 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2340 days (HL = 1.714 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.624 (BCF = 42.04)

Log BAF Arnot-Gobas method (upper trophic) = 2.318 (BAF = 208)

log Kow used: 7.89 (estimated)

Volatilization from Water:

Henry LC: 2.62E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.963E+006 hours (1.651E+005 days)

Half-Life from Model Lake : 4.323E+007 hours (1.801E+006 days)

Removal In Wastewater Treatment:

Total removal: 94.01 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.23 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 0.00639 0.425 1000

Water 4.02 900 1000

Soil 39 1.8e+003 1000

Sediment 57 8.1e+003 0

Persistence Time: 2.59e+003 hr

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