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CAS Number: 3698-23-5

SMILES : COc1cc(c(cc1)CC=C)OC

CHEM :

MOL FOR: C11 H14 O2

MOL WT : 178.23

------------------------------ 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) = 3.55

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

Boiling Pt (deg C): 247.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0254 (Modified Grain method)

VP (Pa, 25 deg C) : 3.39 (Modified Grain method)

Subcooled liquid VP: 0.0299 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 52.43

log Kow used: 3.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 17.606 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 2.73E-005 atm-m3/mole (2.77E+000 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

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

HLC: 1.136E-004 atm-m3/mole (1.151E+001 Pa-m3/mole)

VP: 0.0254 mm Hg (source: MPBPVP)

WS: 52.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.55 (KowWin est)

Log Kaw used: -2.952 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.502

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9812

Biowin2 (Non-Linear Model) : 0.9961

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6142 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6763 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5607

Biowin6 (MITI Non-Linear Model): 0.5953

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4043

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): 3.99 Pa (0.0299 mm Hg)

Log Koa (Koawin est ): 6.502

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

Mackay model : 7.53E-007

Octanol/air (Koa) model: 7.8E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.72E-005

Mackay model : 6.02E-005

Octanol/air (Koa) model: 6.24E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 228.8932 E-12 cm3/molecule-sec

Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.561 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

4.37E-005 (Junge-Pankow, Mackay avg)

6.24E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 340.6 L/kg (MCI method)

Log Koc: 2.532 (MCI method)

Koc : 1001 L/kg (Kow method)

Log Koc: 3.001 (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 = 2.008 (BCF = 101.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0428 days (HL = 0.9062 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.275 (BCF = 188.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.275 (BAF = 188.4)

log Kow used: 3.55 (estimated)

Volatilization from Water:

Henry LC: 2.73E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 29.99 hours (1.25 days)

Half-Life from Model Lake : 439.1 hours (18.3 days)

Removal In Wastewater Treatment:

Total removal: 15.40 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 13.93 percent

Total to Air: 1.28 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0627 1.07 1000

Water 18.6 900 1000

Soil 81 1.8e+003 1000

Sediment 0.354 8.1e+003 0

Persistence Time: 949 hr

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