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CAS Number: 466-06-8
SMILES : C1C(OC6OC(C)C(O)C(O)C6O)C=C2CCC3C4(O)CCC(C5=COC(=O)C=C5)C4(C)CCC3C2(C
)C1
CHEM : Proscillaridin
MOL FOR: C30 H42 O8
MOL WT : 530.66
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.40
Log Kow (Exper. database match) = 2.48
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 687.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 300.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.06E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 9.41E-018 (Modified Grain method)
MP (exp database): 221 deg C
Subcooled liquid VP: 8.79E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-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): 3.465
log Kow used: 2.48 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 58.8 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10928 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ethers
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.57E-016 atm-m3/mole (6.66E-011 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: 1.423E-020 atm-m3/mole (1.442E-015 Pa-m3/mole)
VP: 7.06E-020 mm Hg (source: MPBPVP)
WS: 3.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (exp database)
Log Kaw used: -13.571 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.051
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1012
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9929 (months )
Biowin4 (Primary Survey Model) : 3.2196 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4622
Biowin6 (MITI Non-Linear Model): 0.0043
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2488
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): 1.17E-015 Pa (8.79E-018 mm Hg)
Log Koa (Koawin est ): 16.051
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.56E+009
Octanol/air (Koa) model: 2.76E+003
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 = 251.6787 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.510 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.658750 E-17 cm3/molecule-sec
Half-Life = 0.091 Days (at 7E11 mol/cm3)
Half-Life = 2.173 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 : 1.971E+004 L/kg (MCI method)
Log Koc: 4.295 (MCI method)
Koc : 16.87 L/kg (Kow method)
Log Koc: 1.227 (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 = 1.303 (BCF = 20.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1457 days (HL = 0.0715 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.156 (BCF = 14.32)
Log BAF Arnot-Gobas method (upper trophic) = 1.156 (BAF = 14.32)
log Kow used: 2.48 (expkow database)
Volatilization from Water:
Henry LC: 6.57E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.053E+012 hours (8.554E+010 days)
Half-Life from Model Lake : 2.239E+013 hours (9.331E+011 days)
Removal In Wastewater Treatment:
Total removal: 3.04 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 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 0.0165 0.694 1000
Water 10.8 1.44e+003 1000
Soil 72.9 2.88e+003 1000
Sediment 16.3 1.3e+004 0
Persistence Time: 1.95e+003 hr