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CAS Number: 11015-37-5
SMILES : O3C(C(=O)NC4=C(CCC4(=O))O)C(C(C(C3OC1C(C(C(OC5C(C(C(OC5COC6C(C(C(C(O6
)CO)O)O)O)OC2C(OC(C(C2OC(=O)N)(C)C)C(=O)O)OP(=O)(OCC(C(=O)O)(OC))O)NC
OC)O)OC1C)NC(=O)C)O)O)O)O
CHEM : BAMBERMYCINS
MOL FOR: C46 H73 N4 O34 P1
MOL WT : 1257.07
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -11.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 304.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.63E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 8.84E-012 (Modified Grain method)
Subcooled liquid VP: 8.76E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-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): 1e+006
log Kow used: -11.72 (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-acid
Esters-acid
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Alcohols-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.097E-019 atm-m3/mole (1.111E-014 Pa-m3/mole)
VP: 6.63E-014 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.4626
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2894 (weeks-months)
Biowin4 (Primary Survey Model) : 4.4647 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1218
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8096
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): 1.17E-008 Pa (8.76E-011 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 257
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 692.3641 E-12 cm3/molecule-sec
Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.123 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.042E+004 L/kg (MCI method)
Log Koc: 4.483 (MCI method)
Koc : 2.176E-008 L/kg (Kow method)
Log Koc: -7.662 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.224E-007 L/mol-sec
Kb Half-Life at pH 8: 6.812E+004 years
Kb Half-Life at pH 7: 6.812E+005 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -8.4325 days (HL = 3.694e-009 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -11.72 (estimated)
Volatilization from Water:
Henry LC: 1.1E-019 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.893E+016 hours (7.887E+014 days)
Half-Life from Model Lake : 2.065E+017 hours (8.604E+015 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 1.64e-008 0.365 1000
Water 8.72 900 1000
Soil 76.2 1.8e+003 1000
Sediment 15.1 8.1e+003 0
Persistence Time: 2.16e+003 hr