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CAS Number: 36338-96-2
SMILES : c1cc(ccc1C=CC(=O)C2=C(C(=CC3=C(C(=C(C=Cc4ccc(cc4)O)O)C(=O)C(C3(=O))(C
5C(C(C(C(O5)CO)O)O)O)O)O)C(=O)C(C2(=O))(C6C(C(C(C(O6)CO)O)O)O)O)O)O
CHEM : carthamus red
MOL FOR: C43 H42 O22
MOL WT : 910.80
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -0.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1420.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0 (Modified Grain method)
VP (Pa, 25 deg C) : 0 (Modified Grain method)
Subcooled liquid VP: 5.61E-045 mm Hg (25 deg C, Mod-Grain method)
: 7.47E-043 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 15.05
log Kow used: -0.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
a-,b-Ketone alcohol
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]:
not available
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) : 1.2632
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5049 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5995 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9503
Biowin6 (MITI Non-Linear Model): 0.0018
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3691
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): 7.47E-043 Pa (5.61E-045 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.02E+036
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 624.9724 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 634.0923 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 12.322 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 12.145 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.720000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 5.820000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 443.612 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 283.546 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (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 : 1E+010 L/kg (MCI method)
Log Koc: 10.993 (MCI method)
Koc : 7.084 L/kg (Kow method)
Log Koc: 0.850 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.2648 days (HL = 5.434e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8984)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8984)
log Kow used: -0.55 (estimated)
Volatilization from Water:
Henry LC: 7.96E-017 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 2.219E+013 hours (9.246E+011 days)
Half-Life from Model Lake : 2.421E+014 hours (1.009E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.000141 0.389 1000
Water 1.49 900 1000
Soil 39.3 1.8e+003 1000
Sediment 59.2 8.1e+003 0
Persistence Time: 4.12e+003 hr