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CAS Number: 16683-27-5

SMILES : CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)O)O)C)C)OC16CCC(=C)CO6

CHEM :

MOL FOR: C27 H42 O4

MOL WT : 430.63

------------------------------ 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) = 5.29

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

Boiling Pt (deg C): 502.38 (Adapted Stein & Brown method)

Melting Pt (deg C): 213.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.96E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 6.61E-011 (Modified Grain method)

Subcooled liquid VP: 5.05E-011 mm Hg (25 deg C, Mod-Grain method)

: 6.73E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.06028

log Kow used: 5.29 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.9457 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ethers

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

Bond Method : 4.94E-011 atm-m3/mole (5.00E-006 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: 4.662E-012 atm-m3/mole (4.724E-007 Pa-m3/mole)

VP: 4.96E-013 mm Hg (source: MPBPVP)

WS: 0.0603 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.29 (KowWin est)

Log Kaw used: -8.695 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.985

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.3865

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9138 (months )

Biowin4 (Primary Survey Model) : 3.0055 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2820

Biowin6 (MITI Non-Linear Model): 0.0037

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.6464

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): 6.73E-009 Pa (5.05E-011 mm Hg)

Log Koa (Koawin est ): 13.985

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

Mackay model : 446

Octanol/air (Koa) model: 23.7

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 120.2746 E-12 cm3/molecule-sec

Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.067 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7544 L/kg (MCI method)

Log Koc: 3.878 (MCI method)

Koc : 703.2 L/kg (Kow method)

Log Koc: 2.847 (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 = 3.155 (BCF = 1430 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.0857 days (HL = 121.8 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.990 (BCF = 9781)

Log BAF Arnot-Gobas method (upper trophic) = 5.125 (BAF = 1.335e+005)

log Kow used: 5.29 (estimated)

Volatilization from Water:

Henry LC: 4.94E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.459E+007 hours (1.025E+006 days)

Half-Life from Model Lake : 2.683E+008 hours (1.118E+007 days)

Removal In Wastewater Treatment:

Total removal: 84.99 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 84.26 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 0.046 1.95 1000

Water 12.2 1.44e+003 1000

Soil 80.9 2.88e+003 1000

Sediment 6.85 1.3e+004 0

Persistence Time: 1.82e+003 hr

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