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CAS Number: 8007-69-0

SMILES : COc1ccc(CC=C)cc1

CHEM : Oils, almond

MOL FOR: C10 H12 O1

MOL WT : 148.21

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

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 v1.67 estimate) = 3.47

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

Boiling Pt (deg C): 209.93 (Adapted Stein & Brown method)

Melting Pt (deg C): -1.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.165 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 22 (Mean VP of Antoine & Grain methods)

BP (exp database): 215.5 deg C

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

Water Solubility at 25 deg C (mg/L): 84.55

log Kow used: 3.47 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 178 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 31.112 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.62E-004 atm-m3/mole (4.68E+001 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: 3.806E-004 atm-m3/mole (3.856E+001 Pa-m3/mole)

VP: 0.165 mm Hg (source: MPBPVP)

WS: 84.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.47 (KowWin est)

Log Kaw used: -1.724 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.194

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8636

Biowin2 (Non-Linear Model) : 0.9766

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7387 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6425 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4626

Biowin6 (MITI Non-Linear Model): 0.5077

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2104

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): 20.4 Pa (0.153 mm Hg)

Log Koa (Koawin est ): 5.194

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

Mackay model : 1.47E-007

Octanol/air (Koa) model: 3.84E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.31E-006

Mackay model : 1.18E-005

Octanol/air (Koa) model: 3.07E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 54.2623 E-12 cm3/molecule-sec

Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.365 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):

8.54E-006 (Junge-Pankow, Mackay avg)

3.07E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 521 L/kg (MCI method)

Log Koc: 2.717 (MCI method)

Koc : 795 L/kg (Kow method)

Log Koc: 2.900 (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 = 1.955 (BCF = 90.06 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1000 days (HL = 1.259 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.291 (BCF = 195.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.291 (BAF = 195.4)

log Kow used: 3.47 (estimated)

Volatilization from Water:

Henry LC: 0.000462 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.785 hours

Half-Life from Model Lake : 132.5 hours (5.519 days)

Removal In Wastewater Treatment:

Total removal: 26.53 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 11.23 percent

Total to Air: 15.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.446 3.92 1000

Water 14.3 900 1000

Soil 84.8 1.8e+003 1000

Sediment 0.413 8.1e+003 0

Persistence Time: 708 hr

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