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CAS Number: 89-72-5

SMILES : Oc(c(ccc1)C(CC)C)c1

CHEM : 2-(1-Methylpropyl)phenol

MOL FOR: C10 H14 O1

MOL WT : 150.22

------------------------------ 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) = 3.46

Log Kow (Exper. database match) = 3.27

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 236.93 (Adapted Stein & Brown method)

Melting Pt (deg C): 38.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0401 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.35 (Mean VP of Antoine & Grain methods)

MP (exp database): 16 deg C

BP (exp database): 228 deg C

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

Water Solubility at 25 deg C (mg/L): 464

log Kow used: 3.27 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 895.99 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 1.45E-006 atm-m3/mole (1.47E-001 Pa-m3/mole)

Group Method: 2.13E-006 atm-m3/mole (2.16E-001 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: 1.708E-005 atm-m3/mole (1.731E+000 Pa-m3/mole)

VP: 0.0401 mm Hg (source: MPBPVP)

WS: 464 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.27 (exp database)

Log Kaw used: -4.227 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.497

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8465

Biowin2 (Non-Linear Model) : 0.9138

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8487 (weeks )

Biowin4 (Primary Survey Model) : 3.6022 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4028

Biowin6 (MITI Non-Linear Model): 0.4722

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3206

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 Pa (0.0375 mm Hg)

Log Koa (Koawin est ): 7.497

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

Mackay model : 6E-007

Octanol/air (Koa) model: 7.71E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.17E-005

Mackay model : 4.8E-005

Octanol/air (Koa) model: 0.000616

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 44.1147 E-12 cm3/molecule-sec

Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.910 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.48E-005 (Junge-Pankow, Mackay avg)

0.000616 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1745 L/kg (MCI method)

Log Koc: 3.242 (MCI method)

Koc : 795.6 L/kg (Kow method)

Log Koc: 2.901 (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 = 1.825 (BCF = 66.76 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5227 days (HL = 0.3001 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.883 (BCF = 76.31)

Log BAF Arnot-Gobas method (upper trophic) = 1.883 (BAF = 76.31)

log Kow used: 3.27 (expkow database)

Volatilization from Water:

Henry LC: 2.13E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 338.1 hours (14.09 days)

Half-Life from Model Lake : 3792 hours (158 days)

Removal In Wastewater Treatment:

Total removal: 8.87 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.61 percent

Total to Air: 0.11 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.547 5.82 1000

Water 24.2 360 1000

Soil 73.8 720 1000

Sediment 1.4 3.24e+003 0

Persistence Time: 470 hr

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