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CAS Number: 19683-98-8

SMILES : O=C3CC32OCCC(O)(C1(OC1CC=C(C)C)C)C2OC

CHEM :

MOL FOR: C16 H24 O5

MOL WT : 296.37

------------------------------ 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) = 3.14

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

Boiling Pt (deg C): 379.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 144.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.35E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 5.8E-006 (Modified Grain method)

Subcooled liquid VP: 7.15E-007 mm Hg (25 deg C, Mod-Grain method)

: 9.53E-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): 87.11

log Kow used: 3.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.4102e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Epoxides, mono

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

Bond Method : 1.24E-015 atm-m3/mole (1.26E-010 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: 1.947E-010 atm-m3/mole (1.973E-005 Pa-m3/mole)

VP: 4.35E-008 mm Hg (source: MPBPVP)

WS: 87.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.14 (KowWin est)

Log Kaw used: -13.295 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.435

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.9806

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8594 (months )

Biowin4 (Primary Survey Model) : 2.9084 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2968

Biowin6 (MITI Non-Linear Model): 0.0344

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.9772

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): 9.53E-005 Pa (7.15E-007 mm Hg)

Log Koa (Koawin est ): 16.435

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

Mackay model : 0.0315

Octanol/air (Koa) model: 6.68E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.532

Mackay model : 0.716

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 285.6499 E-12 cm3/molecule-sec

Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.960 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.624 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 149.4 L/kg (Kow method)

Log Koc: 2.174 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Ka (acid-catalyzed) at 25 deg C : 1.175E-001 L/mol-sec

Ka Half-Life at pH 7: 1.869 years

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.738 (BCF = 54.67 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3892 days (HL = 0.4081 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.892 (BCF = 77.97)

Log BAF Arnot-Gobas method (upper trophic) = 1.892 (BAF = 77.97)

log Kow used: 3.14 (estimated)

Volatilization from Water:

Henry LC: 1.24E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.128E+011 hours (3.387E+010 days)

Half-Life from Model Lake : 8.867E+012 hours (3.695E+011 days)

Removal In Wastewater Treatment:

Total removal: 7.07 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.94 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 2.78e-008 0.374 1000

Water 37 1.44e+003 1000

Soil 62.9 2.88e+003 1000

Sediment 0.0896 1.3e+004 0

Persistence Time: 1.43e+003 hr

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