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CAS Number:

SMILES : CC(C)c1c(cc2c(c1)CCC3C2(CC(CC3(C)C)O)C)O

CHEM :

MOL FOR: C20 H30 O2

MOL WT : 302.46

------------------------------ 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) = 5.74

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

Boiling Pt (deg C): 403.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 161.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.78E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 7.7E-007 (Modified Grain method)

Subcooled liquid VP: 1.45E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.94E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.83

log Kow used: 5.74 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.392 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 1.21E-010 atm-m3/mole (1.22E-005 Pa-m3/mole)

Group Method: 1.12E-011 atm-m3/mole (1.13E-006 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: 1.257E-009 atm-m3/mole (1.274E-004 Pa-m3/mole)

VP: 5.78E-009 mm Hg (source: MPBPVP)

WS: 1.83 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.74 (KowWin est)

Log Kaw used: -8.306 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.046

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6196

Biowin2 (Non-Linear Model) : 0.1748

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1732 (months )

Biowin4 (Primary Survey Model) : 3.1366 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2100

Biowin6 (MITI Non-Linear Model): 0.0479

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6919

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): 1.93E-005 Pa (1.45E-007 mm Hg)

Log Koa (Koawin est ): 14.046

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

Mackay model : 0.155

Octanol/air (Koa) model: 27.3

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.849

Mackay model : 0.925

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 129.9736 E-12 cm3/molecule-sec

Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.988 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.887 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.99E+004 L/kg (MCI method)

Log Koc: 4.476 (MCI method)

Koc : 7169 L/kg (Kow method)

Log Koc: 3.855 (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 = 3.454 (BCF = 2847 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0191 days (HL = 1.045 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.594 (BCF = 392.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.607 (BAF = 404.9)

log Kow used: 5.74 (estimated)

Volatilization from Water:

Henry LC: 1.12E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 9.091E+007 hours (3.788E+006 days)

Half-Life from Model Lake : 9.918E+008 hours (4.132E+007 days)

Removal In Wastewater Treatment:

Total removal: 90.65 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 89.89 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 0.000361 1.97 1000

Water 6.72 1.44e+003 1000

Soil 78.5 2.88e+003 1000

Sediment 14.8 1.3e+004 0

Persistence Time: 3.33e+003 hr

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