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CAS Number:

SMILES : CC(C)c1c(c(c2CC3=CCCC(C3CCc2c1)(C)C)O)O

CHEM :

MOL FOR: C20 H28 O2

MOL WT : 300.44

------------------------------ 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) = 6.75

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

Boiling Pt (deg C): 413.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 172.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.62E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 7.49E-007 (Modified Grain method)

Subcooled liquid VP: 1.87E-007 mm Hg (25 deg C, Mod-Grain method)

: 2.49E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.07969

log Kow used: 6.75 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0285 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 3.57E-010 atm-m3/mole (3.62E-005 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: 2.788E-008 atm-m3/mole (2.825E-003 Pa-m3/mole)

VP: 5.62E-009 mm Hg (source: MPBPVP)

WS: 0.0797 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.75 (KowWin est)

Log Kaw used: -7.836 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.586

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8162

Biowin2 (Non-Linear Model) : 0.6382

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2113 (months )

Biowin4 (Primary Survey Model) : 3.1346 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0191

Biowin6 (MITI Non-Linear Model): 0.0188

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4695

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): 2.49E-005 Pa (1.87E-007 mm Hg)

Log Koa (Koawin est ): 14.586

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

Mackay model : 0.12

Octanol/air (Koa) model: 94.6

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.813

Mackay model : 0.906

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 263.5677 E-12 cm3/molecule-sec

Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 29.219 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.859 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6.037E+005 L/kg (MCI method)

Log Koc: 5.781 (MCI method)

Koc : 9.827E+004 L/kg (Kow method)

Log Koc: 4.992 (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 = 4.121 (BCF = 1.322e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3616 days (HL = 0.4349 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.928 (BCF = 84.63)

Log BAF Arnot-Gobas method (upper trophic) = 1.949 (BAF = 88.92)

log Kow used: 6.75 (estimated)

Volatilization from Water:

Henry LC: 3.57E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.843E+006 hours (1.184E+005 days)

Half-Life from Model Lake : 3.101E+007 hours (1.292E+006 days)

Removal In Wastewater Treatment:

Total removal: 93.70 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.92 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 0.00263 0.386 1000

Water 2.52 1.44e+003 1000

Soil 41.7 2.88e+003 1000

Sediment 55.7 1.3e+004 0

Persistence Time: 4.42e+003 hr

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