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CAS Num: 068916-39-2

SMILES : c1(OC)c(O)ccc(CC=C)c1

CHEM : Oils, Hamamelis virginiana

MOL FOR: C10 H12 O2

MOL WT : 164.21

------------------------------ 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) = 2.73

Log Kow (Exper. database match) = 2.27

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 264.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 60.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00948 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.26 (Mean VP of Antoine & Grain methods)

MP (exp database): -9.1 deg C

BP (exp database): 253.2 deg C

VP (exp database): 2.26E-02 mm Hg (3.01E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 754

log Kow used: 2.27 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2460 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 979.83 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 4.81E-008 atm-m3/mole (4.87E-003 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 1.99E-06 atm-m3/mole (2.02E-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: 2.717E-006 atm-m3/mole (2.753E-001 Pa-m3/mole)

VP: 0.00948 mm Hg (source: MPBPVP)

WS: 754 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.27 (exp database)

Log Kaw used: -4.090 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.360

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9718

Biowin2 (Non-Linear Model) : 0.9880

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7597 (weeks )

Biowin4 (Primary Survey Model) : 3.6591 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4710

Biowin6 (MITI Non-Linear Model): 0.4843

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3866

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): 3.01 Pa (0.0226 mm Hg)

Log Koa (Koawin est ): 6.360

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

Mackay model : 9.96E-007

Octanol/air (Koa) model: 5.62E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.6E-005

Mackay model : 7.96E-005

Octanol/air (Koa) model: 4.5E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 64.9894 E-12 cm3/molecule-sec

Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.975 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

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

5.78E-005 (Junge-Pankow, Mackay avg)

4.5E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 682.8 L/kg (MCI method)

Log Koc: 2.834 (MCI method)

Koc : 253.2 L/kg (Kow method)

Log Koc: 2.403 (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 = 1.165 (BCF = 14.61 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0480 days (HL = 0.08954 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.078 (BCF = 11.96)

Log BAF Arnot-Gobas method (upper trophic) = 1.078 (BAF = 11.96)

log Kow used: 2.27 (expkow database)

Volatilization from Water:

Henry LC: 1.99E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 378.3 hours (15.76 days)

Half-Life from Model Lake : 4235 hours (176.4 days)

Removal In Wastewater Treatment:

Total removal: 2.70 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.49 percent

Total to Air: 0.11 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.336 3.37 1000

Water 24.9 360 1000

Soil 74.1 720 1000

Sediment 0.636 3.24e+003 0

Persistence Time: 461 hr

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