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CAS Num: 003586-14-9

SMILES : O(c(cccc1C)c1)c(cccc2)c2

CHEM : Benzene, 1-methyl-3-phenoxy-

MOL FOR: C13 H12 O1

MOL WT : 184.24

------------------------------ 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) = 4.60

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

Boiling Pt (deg C): 285.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00482 (Modified Grain method)

VP (Pa, 25 deg C) : 0.642 (Modified Grain method)

BP (exp database): 272 deg C

Subcooled liquid VP: 0.00852 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 6.232

log Kow used: 4.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.3919 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.30E-004 atm-m3/mole (1.32E+001 Pa-m3/mole)

Group Method: 3.01E-004 atm-m3/mole (3.05E+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: 1.875E-004 atm-m3/mole (1.900E+001 Pa-m3/mole)

VP: 0.00482 mm Hg (source: MPBPVP)

WS: 6.23 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.60 (KowWin est)

Log Kaw used: -2.275 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.875

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9745

Biowin2 (Non-Linear Model) : 0.9934

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6811 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5954 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4747

Biowin6 (MITI Non-Linear Model): 0.4795

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0016

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): 1.14 Pa (0.00852 mm Hg)

Log Koa (Koawin est ): 6.875

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

Mackay model : 2.64E-006

Octanol/air (Koa) model: 1.84E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.54E-005

Mackay model : 0.000211

Octanol/air (Koa) model: 0.000147

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.9016 E-12 cm3/molecule-sec

Half-Life = 0.597 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.170 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000153 (Junge-Pankow, Mackay avg)

0.000147 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3077 L/kg (MCI method)

Log Koc: 3.488 (MCI method)

Koc : 3353 L/kg (Kow method)

Log Koc: 3.525 (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 = 2.700 (BCF = 501 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3635 days (HL = 2.309 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.889 (BCF = 774.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.894 (BAF = 782.8)

log Kow used: 4.60 (estimated)

Volatilization from Water:

Henry LC: 0.000301 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.025 hours

Half-Life from Model Lake : 157.7 hours (6.572 days)

Removal In Wastewater Treatment:

Total removal: 63.92 percent

Total biodegradation: 0.53 percent

Total sludge adsorption: 58.83 percent

Total to Air: 4.56 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.882 14.3 1000

Water 11.2 900 1000

Soil 86 1.8e+003 1000

Sediment 1.97 8.1e+003 0

Persistence Time: 956 hr

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