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CAS Num: 000645-56-7

SMILES : Oc(ccc(c1)CCC)c1

CHEM : Phenol, 4-propyl-

MOL FOR: C9 H12 O1

MOL WT : 136.20

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.04

Log Kow (Exper. database match) = 3.20

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 229.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 38.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0309 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.13 (Mean VP of Antoine & Grain methods)

MP (exp database): 22 deg C

BP (exp database): 232.6 deg C

VP (exp database): 3.75E-02 mm Hg (5.00E+000 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 610.7

log Kow used: 3.20 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1280 mg/L (25 deg C)

Exper. Ref: SHIU,WY ET AL. (1994)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1669.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.09E-006 atm-m3/mole (1.10E-001 Pa-m3/mole)

Group Method: 1.54E-006 atm-m3/mole (1.56E-001 Pa-m3/mole)

Exper Database: 1.14E-06 atm-m3/mole (1.16E-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: 9.068E-006 atm-m3/mole (9.188E-001 Pa-m3/mole)

VP: 0.0309 mm Hg (source: MPBPVP)

WS: 611 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.20 (exp database)

Log Kaw used: -4.332 (exp database)

Log Koa (KOAWIN v1.10 estimate): 7.532

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8532

Biowin2 (Non-Linear Model) : 0.9283

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8797 (weeks )

Biowin4 (Primary Survey Model) : 3.6224 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3982

Biowin6 (MITI Non-Linear Model): 0.4718

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3597

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 ): 7.532

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

Mackay model : 6E-007

Octanol/air (Koa) model: 8.36E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.17E-005

Mackay model : 4.8E-005

Octanol/air (Koa) model: 0.000668

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 43.2081 E-12 cm3/molecule-sec

Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.971 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)

0.000668 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1044 L/kg (MCI method)

Log Koc: 3.019 (MCI method)

Koc : 727.7 L/kg (Kow method)

Log Koc: 2.862 (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 v3.00):

Log BCF from regression-based method = 1.778 (BCF = 60.03 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6269 days (HL = 0.2361 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.790 (BCF = 61.66)

Log BAF Arnot-Gobas method (upper trophic) = 1.790 (BAF = 61.66)

log Kow used: 3.20 (expkow database)

Volatilization from Water:

Henry LC: 1.14E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 600.6 hours (25.02 days)

Half-Life from Model Lake : 6649 hours (277.1 days)

Removal In Wastewater Treatment:

Total removal: 7.86 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.65 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.552 5.94 1000

Water 24.5 360 1000

Soil 74.1 720 1000

Sediment 0.899 3.24e+003 0

Persistence Time: 470 hr

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