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CAS Number: 7616-22-0

SMILES : O(c(c(cc(O)c1C)CC2)c1C)C2(CCCC(CCCC(CCCC(C)C)C)C)C

CHEM : 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyl

tridecyl)-

MOL FOR: C28 H48 O2

MOL WT : 416.69

------------------------------ EPI SUMMARY (v4.00) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 11.63

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

Boiling Pt (deg C): 467.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 192.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.78E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.71E-006 (Modified Grain method)

MP (exp database): -3 deg C

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

Water Solubility at 25 deg C (mg/L): 1.069e-006

log Kow used: 11.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.0606e-006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 3.22E-006 atm-m3/mole (3.27E-001 Pa-m3/mole)

Group Method: 7.39E-005 atm-m3/mole (7.48E+000 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: 1.426E-002 atm-m3/mole (1.445E+003 Pa-m3/mole)

VP: 2.78E-008 mm Hg (source: MPBPVP)

WS: 1.07E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.63 (KowWin est)

Log Kaw used: -3.881 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.511

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7770

Biowin2 (Non-Linear Model) : 0.5638

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8399 (months )

Biowin4 (Primary Survey Model) : 3.0043 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1495

Biowin6 (MITI Non-Linear Model): 0.0582

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9817

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): 3.71E-006 Pa (2.78E-008 mm Hg)

Log Koa (Koawin est ): 15.511

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

Mackay model : 0.809

Octanol/air (Koa) model: 796

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.967

Mackay model : 0.985

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 230.3083 E-12 cm3/molecule-sec

Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.557 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.976 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.512E+007 L/kg (MCI method)

Log Koc: 7.179 (MCI method)

Koc : 3.809E+007 L/kg (Kow method)

Log Koc: 7.581 (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 = 1.258 (BCF = 18.12 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.4540 days (HL = 28.44 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.007 (BCF = 1.017)

Log BAF Arnot-Gobas method (upper trophic) = 1.949 (BAF = 89)

log Kow used: 11.63 (estimated)

Volatilization from Water:

Henry LC: 7.39E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 18.26 hours

Half-Life from Model Lake : 370.3 hours (15.43 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.0314 1.11 1000

Water 13.7 1.44e+003 1000

Soil 85.5 2.88e+003 1000

Sediment 0.776 1.3e+004 0

Persistence Time: 1.65e+003 hr

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