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CAS Number: 514-62-5

SMILES : CC(C)c1c(cc2c(c1)CCC3C2(CCCC3(C)C)C)O


MOL FOR: C20 H30 O1

MOL WT : 286.46

------------------------------ 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) = 7.28

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

Boiling Pt (deg C): 367.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 133.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.04E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000138 (Modified Grain method)

Subcooled liquid VP: 1.26E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00168 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.03402

log Kow used: 7.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.11488 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 3.31E-006 atm-m3/mole (3.35E-001 Pa-m3/mole)

Group Method: 5.87E-007 atm-m3/mole (5.95E-002 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: 1.152E-005 atm-m3/mole (1.168E+000 Pa-m3/mole)

VP: 1.04E-006 mm Hg (source: MPBPVP)

WS: 0.034 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.28 (KowWin est)

Log Kaw used: -3.869 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.149

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4685

Biowin2 (Non-Linear Model) : 0.0800

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0486 (months )

Biowin4 (Primary Survey Model) : 3.0302 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1038

Biowin6 (MITI Non-Linear Model): 0.0405

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9841

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): 0.00168 Pa (1.26E-005 mm Hg)

Log Koa (Koawin est ): 11.149

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

Mackay model : 0.00179

Octanol/air (Koa) model: 0.0346

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0606

Mackay model : 0.125

Octanol/air (Koa) model: 0.735

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 120.9740 E-12 cm3/molecule-sec

Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.061 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0928 (Junge-Pankow, Mackay avg)

0.735 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.875E+005 L/kg (MCI method)

Log Koc: 5.588 (MCI method)

Koc : 1.314E+005 L/kg (Kow method)

Log Koc: 5.119 (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 = 3.987 (BCF = 9716 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6782 days (HL = 4.766 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.584 (BCF = 384.1)

Log BAF Arnot-Gobas method (upper trophic) = 3.745 (BAF = 5560)

log Kow used: 7.28 (estimated)

Volatilization from Water:

Henry LC: 5.87E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1690 hours (70.41 days)

Half-Life from Model Lake : 1.858E+004 hours (774 days)

Removal In Wastewater Treatment:

Total removal: 93.94 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.16 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0297 2.12 1000

Water 4.29 1.44e+003 1000

Soil 43.1 2.88e+003 1000

Sediment 52.6 1.3e+004 0

Persistence Time: 3.27e+003 hr

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