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CAS Number: 13956-29-1

SMILES : CC(=C)C1CCC(C)=CC1c2c(O)cc(CCCCC)cc2O


MOL FOR: C21 H30 O2

MOL WT : 314.47

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 8.01

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

Boiling Pt (deg C): 428.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 172.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.75E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.67E-006 (Modified Grain method)

MP (exp database): 67 deg C

BP (exp database): 188.5 @ 2 mm Hg deg C

Subcooled liquid VP: 6.82E-008 mm Hg (25 deg C, Mod-Grain method)

: 9.1E-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): 0.005509

log Kow used: 8.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.13667 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.14E-009 atm-m3/mole (1.15E-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: 2.066E-006 atm-m3/mole (2.093E-001 Pa-m3/mole)

VP: 2.75E-008 mm Hg (source: MPBPVP)

WS: 0.00551 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.01 (KowWin est)

Log Kaw used: -7.332 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.342

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0472

Biowin2 (Non-Linear Model) : 0.9664

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7656 (weeks )

Biowin4 (Primary Survey Model) : 3.6054 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0760

Biowin6 (MITI Non-Linear Model): 0.0316

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2961

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): 9.09E-006 Pa (6.82E-008 mm Hg)

Log Koa (Koawin est ): 15.342

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

Mackay model : 0.33

Octanol/air (Koa) model: 540

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.923

Mackay model : 0.963

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 352.0261 E-12 cm3/molecule-sec

Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.877 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.336 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.943 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.279E+006 L/kg (MCI method)

Log Koc: 6.107 (MCI method)

Koc : 4.891E+005 L/kg (Kow method)

Log Koc: 5.689 (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 = 3.628 (BCF = 4242 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1792 days (HL = 1.511 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.456 (BCF = 28.59)

Log BAF Arnot-Gobas method (upper trophic) = 2.094 (BAF = 124.2)

log Kow used: 8.01 (estimated)

Volatilization from Water:

Henry LC: 1.14E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.108E+005 hours (3.795E+004 days)

Half-Life from Model Lake : 9.936E+006 hours (4.14E+005 days)

Removal In Wastewater Treatment:

Total removal: 94.02 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.24 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 0.0115 0.336 1000

Water 9.13 360 1000

Soil 47.9 720 1000

Sediment 42.9 3.24e+003 0

Persistence Time: 937 hr

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