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CAS Number: 165191-91-3


CHEM : 2-heptyl-2,4-dimethyl-1,3-dioxolane

MOL FOR: C12 H24 O2

MOL WT : 200.32

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

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 v1.67 estimate) = 4.63

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

Boiling Pt (deg C): 244.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0484 (Modified Grain method)

VP (Pa, 25 deg C) : 6.45 (Modified Grain method)

Subcooled liquid VP: 0.0563 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 4.82

log Kow used: 4.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18.099 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.86E-004 atm-m3/mole (2.89E+001 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: 2.647E-003 atm-m3/mole (2.682E+002 Pa-m3/mole)

VP: 0.0484 mm Hg (source: MPBPVP)

WS: 4.82 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.63 (KowWin est)

Log Kaw used: -1.932 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.562

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.1180

Biowin2 (Non-Linear Model) : 0.0014

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8254 (weeks )

Biowin4 (Primary Survey Model) : 3.6549 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5166

Biowin6 (MITI Non-Linear Model): 0.4181

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4937

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 7.51 Pa (0.0563 mm Hg)

Log Koa (Koawin est ): 6.562

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

Mackay model : 4E-007

Octanol/air (Koa) model: 8.95E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.44E-005

Mackay model : 3.2E-005

Octanol/air (Koa) model: 7.16E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.4332 E-12 cm3/molecule-sec

Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.047 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.32E-005 (Junge-Pankow, Mackay avg)

7.16E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 213.5 L/kg (MCI method)

Log Koc: 2.329 (MCI method)

Koc : 2018 L/kg (Kow method)

Log Koc: 3.305 (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 = 2.724 (BCF = 529.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0516 days (HL = 1.126 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.630 (BCF = 426.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.631 (BAF = 427.7)

log Kow used: 4.63 (estimated)

Volatilization from Water:

Henry LC: 0.000286 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.342 hours

Half-Life from Model Lake : 166 hours (6.918 days)

Removal In Wastewater Treatment:

Total removal: 65.11 percent

Total biodegradation: 0.54 percent

Total sludge adsorption: 60.39 percent

Total to Air: 4.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.78 10.1 1000

Water 22.6 360 1000

Soil 75.4 720 1000

Sediment 0.226 3.24e+003 0

Persistence Time: 359 hr

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