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CAS Number: 35825-57-1

SMILES : O=C2c1c4c(ccc1C=3OCC(C=3C2(=O))C)C(C)(C)CCC4

CHEM :

MOL FOR: C19 H20 O3

MOL WT : 296.37

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 5.14

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

Boiling Pt (deg C): 420.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 169.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.52E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 1.14E-005 (Modified Grain method)

Subcooled liquid VP: 2.64E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000352 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.5213

log Kow used: 5.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.09216 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : Incomplete

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: 6.373E-008 atm-m3/mole (6.458E-003 Pa-m3/mole)

VP: 8.52E-008 mm Hg (source: MPBPVP)

WS: 0.521 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1298

Biowin2 (Non-Linear Model) : 0.0031

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2486 (months )

Biowin4 (Primary Survey Model) : 3.1884 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0669

Biowin6 (MITI Non-Linear Model): 0.0068

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6274

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): 0.000352 Pa (2.64E-006 mm Hg)

Log Koa (): not available

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

Mackay model : 0.00852

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.235

Mackay model : 0.405

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.4509 E-12 cm3/molecule-sec

Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.276 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.32 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 29.26 L/kg (MCI method)

Log Koc: 1.466 (MCI method)

Koc : 1656 L/kg (Kow method)

Log Koc: 3.219 (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 v3.01):

Log BCF from regression-based method = 3.061 (BCF = 1151 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0106 days (HL = 1.025 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.612 (BCF = 408.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.615 (BAF = 412.1)

log Kow used: 5.14 (estimated)

Volatilization from Water:

Henry LC: 6.37E-008 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.582E+004 hours (659 days)

Half-Life from Model Lake : 1.727E+005 hours (7195 days)

Removal In Wastewater Treatment:

Total removal: 81.68 percent

Total biodegradation: 0.70 percent

Total sludge adsorption: 80.97 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 0.277 12.6 1000

Water 30.3 1.44e+003 1000

Soil 69.3 2.88e+003 1000

Sediment 0.101 1.3e+004 0

Persistence Time: 1.26e+003 hr

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