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CAS Num: 000483-78-3

SMILES : c(cc(c(cc1)C)c2c1C(C)C)c(c2)C

CHEM : Cadalene

MOL FOR: C15 H18

MOL WT : 198.31

------------------------------ 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) = 5.72

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

Boiling Pt (deg C): 303.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 65.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00112 (Modified Grain method)

VP (Pa, 25 deg C) : 0.149 (Modified Grain method)

BP (exp database): 294 deg C

Subcooled liquid VP: 0.00268 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.5822

log Kow used: 5.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.22588 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.25E-003 atm-m3/mole (1.26E+002 Pa-m3/mole)

Group Method: 9.74E-004 atm-m3/mole (9.87E+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: 5.020E-004 atm-m3/mole (5.086E+001 Pa-m3/mole)

VP: 0.00112 mm Hg (source: MPBPVP)

WS: 0.582 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.72 (KowWin est)

Log Kaw used: -1.292 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.012

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8171

Biowin2 (Non-Linear Model) : 0.8726

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5364 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3560 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2372

Biowin6 (MITI Non-Linear Model): 0.1567

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6251

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.5220

BioHC Half-Life (days) : 33.2674

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

Vapor pressure (liquid/subcooled): 0.357 Pa (0.00268 mm Hg)

Log Koa (Koawin est ): 7.012

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

Mackay model : 8.4E-006

Octanol/air (Koa) model: 2.52E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000303

Mackay model : 0.000671

Octanol/air (Koa) model: 0.000202

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 119.3441 E-12 cm3/molecule-sec

Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.075 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000487 (Junge-Pankow, Mackay avg)

0.000202 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.981E+004 L/kg (MCI method)

Log Koc: 4.297 (MCI method)

Koc : 9.204E+004 L/kg (Kow method)

Log Koc: 4.964 (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 = 3.441 (BCF = 2759 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7076 days (HL = 5.1 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.249 (BCF = 1775)

Log BAF Arnot-Gobas method (upper trophic) = 3.457 (BAF = 2865)

log Kow used: 5.72 (estimated)

Volatilization from Water:

Henry LC: 0.000974 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.283 hours

Half-Life from Model Lake : 143 hours (5.958 days)

Removal In Wastewater Treatment:

Total removal: 90.82 percent

Total biodegradation: 0.74 percent

Total sludge adsorption: 88.63 percent

Total to Air: 1.45 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.148 2.15 1000

Water 8.54 900 1000

Soil 81.8 1.8e+003 1000

Sediment 9.5 8.1e+003 0

Persistence Time: 1.03e+003 hr

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