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CAS Num: 009000-50-4
SMILES : Oc1c(C)c(O)c(C(=O)(C))c(O2)c1C3(C)C2=CC(=O)(C(C(=O)(C))C3(=O))
CHEM : Oils, oakmoss-resinoid
MOL FOR: C18 H16 O7
MOL WT : 344.32
------------------------------ 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) = 2.78
Log Kow (Exper. database match) = 2.88
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 520.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.87E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.49E-010 (Modified Grain method)
MP (exp database): 204 deg C
Subcooled liquid VP: 1.46E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.95E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 88.46
log Kow used: 2.88 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9651e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Benzyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.82E-021 atm-m3/mole (2.86E-016 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: 9.577E-015 atm-m3/mole (9.704E-010 Pa-m3/mole)
VP: 1.87E-012 mm Hg (source: MPBPVP)
WS: 88.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (exp database)
Log Kaw used: -18.938 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.818
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8452
Biowin2 (Non-Linear Model) : 0.3158
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1160 (months )
Biowin4 (Primary Survey Model) : 3.1966 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6114
Biowin6 (MITI Non-Linear Model): 0.2464
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3708
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): 1.95E-008 Pa (1.46E-010 mm Hg)
Log Koa (Koawin est ): 21.818
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 154
Octanol/air (Koa) model: 1.61E+009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 280.1788 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.486 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec
Half-Life = 1.310 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.995E+004 L/kg (MCI method)
Log Koc: 4.778 (MCI method)
Koc : 6420 L/kg (Kow method)
Log Koc: 3.808 (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 = 0.760 (BCF = 5.756 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5610 days (HL = 0.002748 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.628 (BCF = 4.243)
Log BAF Arnot-Gobas method (upper trophic) = 0.628 (BAF = 4.243)
log Kow used: 2.88 (expkow database)
Volatilization from Water:
Henry LC: 2.82E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.853E+017 hours (1.605E+016 days)
Half-Life from Model Lake : 4.203E+018 hours (1.751E+017 days)
Removal In Wastewater Treatment:
Total removal: 4.79 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.67 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 5.59e-011 0.89 1000
Water 5.47 1.44e+003 1000
Soil 70.6 2.88e+003 1000
Sediment 24 1.3e+004 0
Persistence Time: 3.73e+003 hr