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CAS Number: 84-36-6
SMILES : O=C(c2cc(OC)c(OC(=O)(OCC))c(OC)c2)OC1C(OC)C(C(=O)(OC))C3C(CN(CCc5c4nc
6c5ccc(OC)c6)C4C3)C1
CHEM : Syrosingopine
MOL FOR: C35 H42 N2 O11
MOL WT : 666.73
------------------------------ 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) = 3.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 757.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 332.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.66E-014 (Modified Grain method)
MP (exp database): 177 deg C
Subcooled liquid VP: 4.73E-015 mm Hg (25 deg C, Mod-Grain method)
: 6.3E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2656
log Kow used: 3.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0177 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Esters
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.12E-023 atm-m3/mole (5.19E-018 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: 4.129E-016 atm-m3/mole (4.183E-011 Pa-m3/mole)
VP: 1.25E-016 mm Hg (source: MPBPVP)
WS: 0.266 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.92 (KowWin est)
Log Kaw used: -20.679 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.599
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6763
Biowin2 (Non-Linear Model) : 0.9667
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4935 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2088 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0871
Biowin6 (MITI Non-Linear Model): 0.0007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9184
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): 6.31E-013 Pa (4.73E-015 mm Hg)
Log Koa (Koawin est ): 24.599
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.76E+006
Octanol/air (Koa) model: 9.75E+011
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 = 362.8864 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.222 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 4.444E+005 L/kg (MCI method)
Log Koc: 5.648 (MCI method)
Koc : 488.4 L/kg (Kow method)
Log Koc: 2.689 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.467E-001 L/mol-sec
Kb Half-Life at pH 8: 54.693 days
Kb Half-Life at pH 7: 1.497 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.255 (BCF = 179.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7137 days (HL = 0.001933 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.827 (BCF = 6.707)
Log BAF Arnot-Gobas method (upper trophic) = 0.827 (BAF = 6.707)
log Kow used: 3.92 (estimated)
Volatilization from Water:
Henry LC: 5.12E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.953E+019 hours (1.23E+018 days)
Half-Life from Model Lake : 3.221E+020 hours (1.342E+019 days)
Removal In Wastewater Treatment:
Total removal: 26.55 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 26.26 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 3.44e-010 0.707 1000
Water 1.13 4.32e+003 1000
Soil 59.8 8.64e+003 1000
Sediment 39 3.89e+004 0
Persistence Time: 1.32e+004 hr