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CAS Number: 17406-45-0
SMILES : O7C(CO)C(OC8OC(CO)C(O)C(OC9OCC(O)C(O)C9O)C8OC%10OC(CO)C(O)C(O)C%10O)C
(O)C(O)C7OC1CC2CCC3C4CC5OC6(NCC(C)CC6)C(C)C5C4(C)CCC3C2(C)CC1
CHEM : TOMATINE
MOL FOR: C50 H83 N1 O21
MOL WT : 1034.21
------------------------------ 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) = -1.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1273.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.61E-042 (Modified Grain method)
VP (Pa, 25 deg C) : 7.47E-040 (Modified Grain method)
MP (exp database): 270 deg C
Subcooled liquid VP: 2.77E-039 mm Hg (25 deg C, Mod-Grain method)
: 3.69E-037 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 54.63
log Kow used: -1.70 (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:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.63E-041 atm-m3/mole (8.74E-036 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: 2.491E-032 atm-m3/mole (2.524E-027 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 54.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.70 (KowWin est)
Log Kaw used: -38.452 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 36.752
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.3643
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1434 (months )
Biowin4 (Primary Survey Model) : 3.4043 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5534
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2873
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): 3.69E-037 Pa (2.77E-039 mm Hg)
Log Koa (Koawin est ): 36.752
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.12E+030
Octanol/air (Koa) model: 1.39E+024
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 = 366.1618 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.032 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 : 1.992E+009 L/kg (MCI method)
Log Koc: 9.299 (MCI method)
Koc : 0.03049 L/kg (Kow method)
Log Koc: -1.516 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2649 days (HL = 0.05434 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8945)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8945)
log Kow used: -1.70 (estimated)
Volatilization from Water:
Henry LC: 8.63E-041 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.182E+037 hours (9.091E+035 days)
Half-Life from Model Lake : 2.38E+038 hours (9.917E+036 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.00494 0.701 1000
Water 1.23 1.44e+003 1000
Soil 32.9 2.88e+003 1000
Sediment 65.9 1.3e+004 0
Persistence Time: 5.13e+003 hr