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CAS Number: 508-77-0
SMILES : O1C(C)C(O)C(OC)CC1OC2CC3(O)CCC4C5(O)CCC(C6=CC(=O)OC6)C5(C)CCC4C3(C(=O
))CC2
CHEM : Cymarin
MOL FOR: C30 H44 O9
MOL WT : 548.68
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.09
Log Kow (Exper. database match) = 0.64
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 674.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 293.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.85E-016 (Modified Grain method)
MP (exp database): 148 deg C
Subcooled liquid VP: 2.46E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.28E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 98.71
log Kow used: 0.64 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7773e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.20E-020 atm-m3/mole (2.23E-015 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: 1.017E-020 atm-m3/mole (1.030E-015 Pa-m3/mole)
VP: 1.39E-018 mm Hg (source: MPBPVP)
WS: 98.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.64 (exp database)
Log Kaw used: -18.046 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.686
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6739
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4347 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9682 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5949
Biowin6 (MITI Non-Linear Model): 0.0149
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1622
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): 3.28E-015 Pa (2.46E-017 mm Hg)
Log Koa (Koawin est ): 18.686
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.15E+008
Octanol/air (Koa) model: 1.19E+006
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 = 171.5378 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.748 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 123.3 L/kg (MCI method)
Log Koc: 2.091 (MCI method)
Koc : 0.7754 L/kg (Kow method)
Log Koc: -0.110 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7066 days (HL = 0.01965 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.039 (BCF = 1.094)
Log BAF Arnot-Gobas method (upper trophic) = 0.039 (BAF = 1.094)
log Kow used: 0.64 (expkow database)
Volatilization from Water:
Henry LC: 2.2E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.234E+016 hours (2.597E+015 days)
Half-Life from Model Lake : 6.8E+017 hours (2.834E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 9.15e-005 1.07 1000
Water 12.6 4.32e+003 1000
Soil 87.3 8.64e+003 1000
Sediment 0.109 3.89e+004 0
Persistence Time: 4.6e+003 hr