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CAS Number: 68844-96-2

SMILES : O=C(OC(CCc(ccc(OCO1)c12)c2)C)C

CHEM : 1,3-Benzodioxole-5-propanol, a-methyl-, acetate

MOL FOR: C13 H16 O4

MOL WT : 236.27

------------------------------ 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) = 3.54

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

Boiling Pt (deg C): 319.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 87.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000169 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0225 (Modified Grain method)

Subcooled liquid VP: 0.000677 mm Hg (25 deg C, Mod-Grain method)

: 0.0902 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 26.55

log Kow used: 3.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.4193 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Benzodioxoles

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

Bond Method : 3.85E-008 atm-m3/mole (3.90E-003 Pa-m3/mole)

Group Method: 1.44E-004 atm-m3/mole (1.46E+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: 1.979E-006 atm-m3/mole (2.005E-001 Pa-m3/mole)

VP: 0.000169 mm Hg (source: MPBPVP)

WS: 26.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.54 (KowWin est)

Log Kaw used: -5.803 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.343

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1277

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6262 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8215 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7317

Biowin6 (MITI Non-Linear Model): 0.8372

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5369

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): 0.0903 Pa (0.000677 mm Hg)

Log Koa (Koawin est ): 9.343

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

Mackay model : 3.32E-005

Octanol/air (Koa) model: 0.000541

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0012

Mackay model : 0.00265

Octanol/air (Koa) model: 0.0415

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 54.9981 E-12 cm3/molecule-sec

Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.334 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00193 (Junge-Pankow, Mackay avg)

0.0415 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 155.7 L/kg (MCI method)

Log Koc: 2.192 (MCI method)

Koc : 850 L/kg (Kow method)

Log Koc: 2.929 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec

Kb Half-Life at pH 8: 128.021 days

Kb Half-Life at pH 7: 3.505 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.004 (BCF = 101 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8236 days (HL = 0.1501 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.735 (BCF = 54.27)

Log BAF Arnot-Gobas method (upper trophic) = 1.735 (BAF = 54.27)

log Kow used: 3.54 (estimated)

Volatilization from Water:

Henry LC: 0.000144 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.818 hours

Half-Life from Model Lake : 214.2 hours (8.924 days)

Removal In Wastewater Treatment:

Total removal: 19.36 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 13.36 percent

Total to Air: 5.82 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.497 4.67 1000

Water 19.7 900 1000

Soil 79.6 1.8e+003 1000

Sediment 0.187 8.1e+003 0

Persistence Time: 693 hr

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