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CAS Number: 307000-42-6

SMILES : Cc1cc(c(cc1)C(C)(C)C)Oc2ccc(cc2)O

CHEM :

MOL FOR: C17 H20 O2

MOL WT : 256.35

------------------------------ 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) = 5.19

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

Boiling Pt (deg C): 363.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 129.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.37E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000183 (Modified Grain method)

Subcooled liquid VP: 1.54E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00205 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.087

log Kow used: 5.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.256 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 3.49E-008 atm-m3/mole (3.54E-003 Pa-m3/mole)

Group Method: 8.10E-008 atm-m3/mole (8.21E-003 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: 1.497E-007 atm-m3/mole (1.517E-002 Pa-m3/mole)

VP: 1.37E-006 mm Hg (source: MPBPVP)

WS: 3.09 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.19 (KowWin est)

Log Kaw used: -5.846 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.036

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7440

Biowin2 (Non-Linear Model) : 0.7989

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3440 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3727 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3768

Biowin6 (MITI Non-Linear Model): 0.1887

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5179

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): 0.00205 Pa (1.54E-005 mm Hg)

Log Koa (Koawin est ): 11.036

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

Mackay model : 0.00146

Octanol/air (Koa) model: 0.0267

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0501

Mackay model : 0.105

Octanol/air (Koa) model: 0.681

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 49.5150 E-12 cm3/molecule-sec

Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.592 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0774 (Junge-Pankow, Mackay avg)

0.681 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.769E+004 L/kg (MCI method)

Log Koc: 4.442 (MCI method)

Koc : 1.044E+004 L/kg (Kow method)

Log Koc: 4.019 (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 = 3.089 (BCF = 1227 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3944 days (HL = 2.48 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.972 (BCF = 936.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.992 (BAF = 981.2)

log Kow used: 5.19 (estimated)

Volatilization from Water:

Henry LC: 8.1E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.157E+004 hours (482.3 days)

Half-Life from Model Lake : 1.264E+005 hours (5267 days)

Removal In Wastewater Treatment:

Total removal: 82.88 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 82.17 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 0.13 5.18 1000

Water 12 900 1000

Soil 68.9 1.8e+003 1000

Sediment 18.9 8.1e+003 0

Persistence Time: 1.46e+003 hr

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