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CAS Num: 068917-10-2

SMILES : O=C(OC)c1c(O)cc(O)cc1C

CHEM : Oils, oakmoss

MOL FOR: C9 H10 O4

MOL WT : 182.18

------------------------------ 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) = 2.67

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

Boiling Pt (deg C): 314.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 108.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.54E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00206 (Modified Grain method)

Subcooled liquid VP: 0.000101 mm Hg (25 deg C, Mod-Grain method)

: 0.0135 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1070

log Kow used: 2.67 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8772.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



Phenols, Poly

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

Bond Method : 5.22E-010 atm-m3/mole (5.29E-005 Pa-m3/mole)

Group Method: 2.94E-013 atm-m3/mole (2.98E-008 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: 3.450E-009 atm-m3/mole (3.496E-004 Pa-m3/mole)

VP: 1.54E-005 mm Hg (source: MPBPVP)

WS: 1.07E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.67 (KowWin est)

Log Kaw used: -7.671 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.341

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1213

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9747 (weeks )

Biowin4 (Primary Survey Model) : 3.8247 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7007

Biowin6 (MITI Non-Linear Model): 0.7784

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5272

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): 0.0135 Pa (0.000101 mm Hg)

Log Koa (Koawin est ): 10.341

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

Mackay model : 0.000223

Octanol/air (Koa) model: 0.00538

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00798

Mackay model : 0.0175

Octanol/air (Koa) model: 0.301

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.6336 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.640 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0127 (Junge-Pankow, Mackay avg)

0.301 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 185.2 L/kg (MCI method)

Log Koc: 2.268 (MCI method)

Koc : 467.8 L/kg (Kow method)

Log Koc: 2.670 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.365E-003 L/mol-sec

Kb Half-Life at pH 8: 3.451 years

Kb Half-Life at pH 7: 34.506 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.429 (BCF = 26.86 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.4484 days (HL = 0.003561 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.597 (BCF = 3.953)

Log BAF Arnot-Gobas method (upper trophic) = 0.597 (BAF = 3.953)

log Kow used: 2.67 (estimated)

Volatilization from Water:

Henry LC: 5.22E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.514E+006 hours (6.308E+004 days)

Half-Life from Model Lake : 1.652E+007 hours (6.881E+005 days)

Removal In Wastewater Treatment:

Total removal: 3.68 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.58 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 0.00881 1.28 1000

Water 18.5 360 1000

Soil 81.3 720 1000

Sediment 0.167 3.24e+003 0

Persistence Time: 728 hr

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