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CAS Num: 000523-47-7

SMILES : CC1=CCC2C(C1)C(CC=C2C)C(C)(C)C

CHEM : -Cadinene

MOL FOR: C16 H26

MOL WT : 218.39

------------------------------ 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) = 6.64

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

Boiling Pt (deg C): 269.09 (Adapted Stein & Brown method)

Melting Pt (deg C): 43.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00897 (Modified Grain method)

VP (Pa, 25 deg C) : 1.2 (Modified Grain method)

BP (exp database): 274 deg C

Subcooled liquid VP: 0.0132 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.02173

log Kow used: 6.64 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.23348 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.08E+000 atm-m3/mole (1.10E+005 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: 1.186E-001 atm-m3/mole (1.202E+004 Pa-m3/mole)

VP: 0.00897 mm Hg (source: MPBPVP)

WS: 0.0217 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.64 (KowWin est)

Log Kaw used: 1.645 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.995

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4596

Biowin2 (Non-Linear Model) : 0.1400

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5044 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3792 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2410

Biowin6 (MITI Non-Linear Model): 0.0519

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2847

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.5962

BioHC Half-Life (days) : 39.4675

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

Vapor pressure (liquid/subcooled): 1.76 Pa (0.0132 mm Hg)

Log Koa (Koawin est ): 4.995

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

Mackay model : 1.7E-006

Octanol/air (Koa) model: 2.43E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.16E-005

Mackay model : 0.000136

Octanol/air (Koa) model: 1.94E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 188.1755 E-12 cm3/molecule-sec

Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.682 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

9.9E-005 (Junge-Pankow, Mackay avg)

1.94E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.843E+004 L/kg (MCI method)

Log Koc: 4.454 (MCI method)

Koc : 5.787E+005 L/kg (Kow method)

Log Koc: 5.762 (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 = 4.049 (BCF = 1.118e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.0429 days (HL = 110.4 days)

Log BCF Arnot-Gobas method (upper trophic) = 4.000 (BCF = 9989)

Log BAF Arnot-Gobas method (upper trophic) = 6.389 (BAF = 2.45e+006)

log Kow used: 6.64 (estimated)

Volatilization from Water:

Henry LC: 1.08 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.509 hours

Half-Life from Model Lake : 140.4 hours (5.849 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 98.85 percent

Total biodegradation: 0.28 percent

Total sludge adsorption: 65.55 percent

Total to Air: 33.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.122 0.259 1000

Water 34.2 900 1000

Soil 19.7 1.8e+003 1000

Sediment 45.9 8.1e+003 0

Persistence Time: 250 hr

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