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CAS Number: 36011-19-5
SMILES : CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4Cc5ccccc5)OC(=O)OC=CC(C1(=O))(C)O)C)C
CHEM :
MOL FOR: C28 H33 N1 O7
MOL WT : 495.58
------------------------------ 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) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 763.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 335.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.38E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 3.17E-020 (Modified Grain method)
Subcooled liquid VP: 8E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.07E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.155
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.387 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Amides
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.00E-017 atm-m3/mole (6.08E-012 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: 2.521E-023 atm-m3/mole (2.555E-018 Pa-m3/mole)
VP: 2.38E-022 mm Hg (source: MPBPVP)
WS: 6.16 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -14.610 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.060
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0122
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3294 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7822 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2073
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2601
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): 1.07E-016 Pa (8E-019 mm Hg)
Log Koa (Koawin est ): 17.060
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E+010
Octanol/air (Koa) model: 2.82E+004
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 = 142.4410 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.901 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.174999 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.363 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 : 1996 L/kg (MCI method)
Log Koc: 3.300 (MCI method)
Koc : 52.36 L/kg (Kow method)
Log Koc: 1.719 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.424E+000 L/mol-sec
Ka Half-Life at pH 7: 56.315 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.285 (BCF = 19.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1951 days (HL = 0.06382 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.114 (BCF = 13)
Log BAF Arnot-Gobas method (upper trophic) = 1.114 (BAF = 13)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 6E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.172E+013 hours (9.051E+011 days)
Half-Life from Model Lake : 2.37E+014 hours (9.874E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.96 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.86 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 0.00817 0.776 1000
Water 6.97 4.32e+003 1000
Soil 91.7 8.64e+003 1000
Sediment 1.28 3.89e+004 0
Persistence Time: 4.37e+003 hr