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CAS Num: 000644-35-9

SMILES : Oc(c(ccc1)CCC)c1

CHEM : Phenol, 2-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) = 2.93

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

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): 0.0628 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.37 (Mean VP of Antoine & Grain methods)

MP (exp database): 7 deg C

BP (exp database): 220 deg C

VP (exp database): 9.00E-02 mm Hg (1.20E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1039

log Kow used: 2.93 (expkow database)

no-melting pt equation used

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)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.083E-005 atm-m3/mole (1.098E+000 Pa-m3/mole)

VP: 0.0628 mm Hg (source: MPBPVP)

WS: 1.04E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.93 (exp database)

Log Kaw used: -4.351 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.281

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): 12 Pa (0.09 mm Hg)

Log Koa (Koawin est ): 7.281

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

Mackay model : 2.5E-007

Octanol/air (Koa) model: 4.69E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.03E-006

Mackay model : 2E-005

Octanol/air (Koa) model: 0.000375

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):

1.45E-005 (Junge-Pankow, Mackay avg)

0.000375 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1066 L/kg (MCI method)

Log Koc: 3.028 (MCI method)

Koc : 516 L/kg (Kow method)

Log Koc: 2.713 (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 = 1.600 (BCF = 39.83 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7099 days (HL = 0.195 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.622 (BCF = 41.87)

Log BAF Arnot-Gobas method (upper trophic) = 1.622 (BAF = 41.87)

log Kow used: 2.93 (expkow database)

Volatilization from Water:

Henry LC: 1.54E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 444.9 hours (18.54 days)

Half-Life from Model Lake : 4951 hours (206.3 days)

Removal In Wastewater Treatment:

Total removal: 5.22 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.02 percent

Total to Air: 0.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.557 5.94 1000

Water 24.5 360 1000

Soil 74 720 1000

Sediment 0.916 3.24e+003 0

Persistence Time: 468 hr

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