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CAS Number:

SMILES : CC1C=CCC(c2c1ccc(c2)C)(C)C

CHEM :

MOL FOR: C15 H20

MOL WT : 200.33

------------------------------ 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) = 6.07

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

Boiling Pt (deg C): 275.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00346 (Modified Grain method)

VP (Pa, 25 deg C) : 0.462 (Modified Grain method)

Subcooled liquid VP: 0.007 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.2858

log Kow used: 6.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.29683 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.54E-002 atm-m3/mole (1.56E+003 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: 3.191E-003 atm-m3/mole (3.233E+002 Pa-m3/mole)

VP: 0.00346 mm Hg (source: MPBPVP)

WS: 0.286 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.07 (KowWin est)

Log Kaw used: -0.201 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.271

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5776

Biowin2 (Non-Linear Model) : 0.4001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3947 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2682 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2735

Biowin6 (MITI Non-Linear Model): 0.1713

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7434

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 2.3873

BioHC Half-Life (days) : 243.9225

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

Vapor pressure (liquid/subcooled): 0.933 Pa (0.007 mm Hg)

Log Koa (Koawin est ): 6.271

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

Mackay model : 3.21E-006

Octanol/air (Koa) model: 4.58E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000116

Mackay model : 0.000257

Octanol/air (Koa) model: 3.67E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 73.6219 E-12 cm3/molecule-sec

Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.743 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec

Half-Life = 0.057 Days (at 7E11 mol/cm3)

Half-Life = 1.375 Hrs

Fraction sorbed to airborne particulates (phi):

0.000187 (Junge-Pankow, Mackay avg)

3.67E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.784E+004 L/kg (MCI method)

Log Koc: 4.251 (MCI method)

Koc : 1.852E+005 L/kg (Kow method)

Log Koc: 5.268 (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 = 3.672 (BCF = 4695 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2204 days (HL = 16.61 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.650 (BCF = 4470)

Log BAF Arnot-Gobas method (upper trophic) = 4.678 (BAF = 4.768e+004)

log Kow used: 6.07 (estimated)

Volatilization from Water:

Henry LC: 0.0154 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.498 hours

Half-Life from Model Lake : 135 hours (5.626 days)

Removal In Wastewater Treatment:

Total removal: 93.87 percent

Total biodegradation: 0.66 percent

Total sludge adsorption: 85.36 percent

Total to Air: 7.86 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.108 0.986 1000

Water 10.3 900 1000

Soil 79.7 1.8e+003 1000

Sediment 9.98 8.1e+003 0

Persistence Time: 786 hr

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