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CAS Number: 18454-89-2

SMILES : CC2=CC=C1C2=CC(=CCC1C)CC

CHEM :

MOL FOR: C14 H18

MOL WT : 186.30

------------------------------ 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) = 5.60

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

Boiling Pt (deg C): 263.60 (Adapted Stein & Brown method)

Melting Pt (deg C): 46.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0139 (Modified Grain method)

VP (Pa, 25 deg C) : 1.86 (Modified Grain method)

Subcooled liquid VP: 0.0221 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.2462

log Kow used: 5.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.7475 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 2.91E-001 atm-m3/mole (2.95E+004 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: 1.384E-002 atm-m3/mole (1.402E+003 Pa-m3/mole)

VP: 0.0139 mm Hg (source: MPBPVP)

WS: 0.246 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.60 (KowWin est)

Log Kaw used: 1.075 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.525

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6589

Biowin2 (Non-Linear Model) : 0.5898

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7875 (weeks )

Biowin4 (Primary Survey Model) : 3.5790 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2655

Biowin6 (MITI Non-Linear Model): 0.1049

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2487

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.9366

BioHC Half-Life (days) : 8.6425

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.95 Pa (0.0221 mm Hg)

Log Koa (Koawin est ): 4.525

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

Mackay model : 1.02E-006

Octanol/air (Koa) model: 8.22E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.68E-005

Mackay model : 8.14E-005

Octanol/air (Koa) model: 6.58E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 277.3115 E-12 cm3/molecule-sec

Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.771 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.796249 E-17 cm3/molecule-sec

Half-Life = 0.083 Days (at 7E11 mol/cm3)

Half-Life = 1.994 Hrs

Fraction sorbed to airborne particulates (phi):

5.91E-005 (Junge-Pankow, Mackay avg)

6.58E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.267E+004 L/kg (MCI method)

Log Koc: 4.103 (MCI method)

Koc : 7.242E+004 L/kg (Kow method)

Log Koc: 4.860 (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 = 3.361 (BCF = 2298 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.6174 days (HL = 41.44 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.921 (BCF = 8341)

Log BAF Arnot-Gobas method (upper trophic) = 4.993 (BAF = 9.848e+004)

log Kow used: 5.60 (estimated)

Volatilization from Water:

Henry LC: 0.291 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.396 hours

Half-Life from Model Lake : 129.7 hours (5.403 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.19 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 58.80 percent

Total to Air: 40.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.44 0.632 1000

Water 40 360 1000

Soil 44.8 720 1000

Sediment 14.7 3.24e+003 0

Persistence Time: 154 hr

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