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CAS Number: 6870-67-3
SMILES : O=C1C4(OC4C)CC(C(C(=O)OCC2=CCN3C2C(O1)CC3)(O)C)C
CHEM : 15,20-EPOXY-15,20-DIHYDRO-12-HYDROXYSENECIONAN*
MOL FOR: C18 H25 N1 O6
MOL WT : 351.40
------------------------------ 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) = -0.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 508.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.31E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.24E-010 (Modified Grain method)
Subcooled liquid VP: 1.03E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.37E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.878e+005
log Kow used: -0.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4815e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Epoxides, mono
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.64E-013 atm-m3/mole (5.72E-008 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: 1.496E-018 atm-m3/mole (1.516E-013 Pa-m3/mole)
VP: 9.31E-013 mm Hg (source: MPBPVP)
WS: 2.88E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.78 (KowWin est)
Log Kaw used: -10.637 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.857
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0081
Biowin2 (Non-Linear Model) : 0.0511
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0153 (months )
Biowin4 (Primary Survey Model) : 3.1940 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5619
Biowin6 (MITI Non-Linear Model): 0.1068
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5753
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): 1.37E-008 Pa (1.03E-010 mm Hg)
Log Koa (Koawin est ): 9.857
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 218
Octanol/air (Koa) model: 0.00177
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.124
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 134.6990 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.953 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.124 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.2 L/kg (MCI method)
Log Koc: 1.305 (MCI method)
Koc : 0.6238 L/kg (Kow method)
Log Koc: -0.205 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.337E-005 L/mol-sec
Ka Half-Life at pH 7: 9396.840 years
(Total Ka applies to epoxide(s) only)
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) = -3.3739 days (HL = 0.0004228 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8962)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8962)
log Kow used: -0.78 (estimated)
Volatilization from Water:
Henry LC: 5.64E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.946E+009 hours (8.108E+007 days)
Half-Life from Model Lake : 2.123E+010 hours (8.845E+008 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 0.0166 0.479 1000
Water 35 1.44e+003 1000
Soil 64.9 2.88e+003 1000
Sediment 0.102 1.3e+004 0
Persistence Time: 1.09e+003 hr