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CAS Number: 206978-14-5
SMILES : CC(=CCOc1c2C=CC(=O)Oc2cc3c1cco3)CCC4C(O4)(C)C
CHEM :
MOL FOR: C21 H22 O5
MOL WT : 354.41
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 484.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 198.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.96E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.33E-007 (Modified Grain method)
Subcooled liquid VP: 6.71E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.95E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4228
log Kow used: 4.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.23297 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.55E-010 atm-m3/mole (6.63E-005 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: 1.099E-009 atm-m3/mole (1.113E-004 Pa-m3/mole)
VP: 9.96E-010 mm Hg (source: MPBPVP)
WS: 0.423 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.85 (KowWin est)
Log Kaw used: -7.572 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.422
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3536
Biowin2 (Non-Linear Model) : 0.2997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2773 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4793 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4710
Biowin6 (MITI Non-Linear Model): 0.1211
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0337
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): 8.95E-006 Pa (6.71E-008 mm Hg)
Log Koa (Koawin est ): 12.422
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.335
Octanol/air (Koa) model: 0.649
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.924
Mackay model : 0.964
Octanol/air (Koa) model: 0.981
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.8173 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.633 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 Min
Fraction sorbed to airborne particulates (phi):
0.944 (Junge-Pankow, Mackay avg)
0.981 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.721E+004 L/kg (MCI method)
Log Koc: 4.236 (MCI method)
Koc : 3217 L/kg (Kow method)
Log Koc: 3.508 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.447E+000 L/mol-sec
Ka Half-Life at pH 7: 55.430 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.865 (BCF = 732.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4789 days (HL = 0.332 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.138 (BCF = 137.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.138 (BAF = 137.5)
log Kow used: 4.85 (estimated)
Volatilization from Water:
Henry LC: 6.55E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.683E+006 hours (7.012E+004 days)
Half-Life from Model Lake : 1.836E+007 hours (7.649E+005 days)
Removal In Wastewater Treatment:
Total removal: 72.39 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 71.75 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 0.0131 0.412 1000
Water 13.7 900 1000
Soil 72.7 1.8e+003 1000
Sediment 13.6 8.1e+003 0
Persistence Time: 1.32e+003 hr