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CAS Num: 008006-80-2

SMILES : C=CCc1cc(OCO2)c2cc1

CHEM : Oils, sassafras

MOL FOR: C10 H10 O2

MOL WT : 162.19

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.45

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

Boiling Pt (deg C): 246.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 42.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0618 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.24 (Mean VP of Antoine & Grain methods)

MP (exp database): 11.2 deg C

BP (exp database): 234.5 deg C

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

Water Solubility at 25 deg C (mg/L): 75.98

log Kow used: 3.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.8996 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzodioxoles

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

Bond Method : 9.07E-006 atm-m3/mole (9.19E-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: 1.736E-004 atm-m3/mole (1.759E+001 Pa-m3/mole)

VP: 0.0618 mm Hg (source: MPBPVP)

WS: 76 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.45 (KowWin est)

Log Kaw used: -3.431 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.881

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9888

Biowin2 (Non-Linear Model) : 0.9969

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6497 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6994 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6273

Biowin6 (MITI Non-Linear Model): 0.7401

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4435

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): 7.83 Pa (0.0587 mm Hg)

Log Koa (Koawin est ): 6.881

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

Mackay model : 3.83E-007

Octanol/air (Koa) model: 1.87E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.38E-005

Mackay model : 3.07E-005

Octanol/air (Koa) model: 0.000149

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 75.6429 E-12 cm3/molecule-sec

Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.697 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):

2.23E-005 (Junge-Pankow, Mackay avg)

0.000149 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 207.2 L/kg (MCI method)

Log Koc: 2.316 (MCI method)

Koc : 881.5 L/kg (Kow method)

Log Koc: 2.945 (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 = 1.942 (BCF = 87.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0712 days (HL = 1.178 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.268 (BCF = 185.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.268 (BAF = 185.4)

log Kow used: 3.45 (estimated)

Volatilization from Water:

Henry LC: 9.07E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 83.51 hours (3.48 days)

Half-Life from Model Lake : 1018 hours (42.41 days)

Removal In Wastewater Treatment:

Total removal: 12.37 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.74 percent

Total to Air: 0.45 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.157 2.96 1000

Water 21 900 1000

Soil 78.6 1.8e+003 1000

Sediment 0.254 8.1e+003 0

Persistence Time: 946 hr

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