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CAS Number: 25578-83-0

SMILES : CC(C=C)=CCC1C2(C)CCCC(C)(C)C2CCC1(C)O

CHEM : 2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]decalin-2-ol

MOL FOR: C20 H34 O1

MOL WT : 290.49

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 7.01

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

Boiling Pt (deg C): 347.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 113.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.9E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000105 (Modified Grain method)

Subcooled liquid VP: 5.96E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000794 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.04616

log Kow used: 7.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.14265 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.18E-005 atm-m3/mole (7.28E+000 Pa-m3/mole)

Group Method: 3.08E-006 atm-m3/mole (3.12E-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: 6.542E-006 atm-m3/mole (6.628E-001 Pa-m3/mole)

VP: 7.9E-007 mm Hg (source: MPBPVP)

WS: 0.0462 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.01 (KowWin est)

Log Kaw used: -2.532 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.542

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0575

Biowin2 (Non-Linear Model) : 0.0019

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9209 (months )

Biowin4 (Primary Survey Model) : 2.9683 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2505

Biowin6 (MITI Non-Linear Model): 0.0431

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3537

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): 0.000795 Pa (5.96E-006 mm Hg)

Log Koa (Koawin est ): 9.542

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

Mackay model : 0.00378

Octanol/air (Koa) model: 0.000855

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.12

Mackay model : 0.232

Octanol/air (Koa) model: 0.064

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 169.2243 E-12 cm3/molecule-sec

Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.758 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec

Half-Life = 0.064 Days (at 7E11 mol/cm3)

Half-Life = 1.528 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.176 (Junge-Pankow, Mackay avg)

0.064 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.011E+004 L/kg (MCI method)

Log Koc: 4.303 (MCI method)

Koc : 2.461E+004 L/kg (Kow method)

Log Koc: 4.391 (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 = 4.117 (BCF = 1.309e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.7777 days (HL = 59.94 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.676 (BCF = 4742)

Log BAF Arnot-Gobas method (upper trophic) = 6.187 (BAF = 1.539e+006)

log Kow used: 7.01 (estimated)

Volatilization from Water:

Henry LC: 3.08E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 325.7 hours (13.57 days)

Half-Life from Model Lake : 3696 hours (154 days)

Removal In Wastewater Treatment:

Total removal: 93.85 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.07 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 0.0201 0.761 1000

Water 11.7 1.44e+003 1000

Soil 76.3 2.88e+003 1000

Sediment 12 1.3e+004 0

Persistence Time: 1.82e+003 hr

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