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CAS Number: 41483-43-6
SMILES : CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C
CHEM : Bupirimate
MOL FOR: C13 H24 N4 O3 S1
MOL WT : 316.42
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.68
Log Kow (Exper. database match) = 2.70
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 429.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 179.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.56E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000127 (Modified Grain method)
MP (exp database): 50-51 deg C
VP (exp database): 7.50E-07 mm Hg (1.00E-004 Pa) at 25 deg C
Subcooled liquid VP: 1.33E-006 mm Hg (25 deg C, exp database VP )
: 0.000177 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 48.63
log Kow used: 2.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 22 mg/L (25 deg C)
Exper. Ref: SHIU,WY ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5418 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-008 atm-m3/mole (1.39E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.42E-08 atm-m3/mole (1.44E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.185E-009 atm-m3/mole (8.293E-004 Pa-m3/mole)
VP: 9.56E-007 mm Hg (source: MPBPVP)
WS: 48.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.70 (exp database)
Log Kaw used: -6.236 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.936
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5809
Biowin2 (Non-Linear Model) : 0.4029
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5136 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4148 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2512
Biowin6 (MITI Non-Linear Model): 0.0019
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4933
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): 0.000177 Pa (1.33E-006 mm Hg)
Log Koa (Koawin est ): 8.936
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0169
Octanol/air (Koa) model: 0.000212
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.379
Mackay model : 0.575
Octanol/air (Koa) model: 0.0167
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 191.8983 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.669 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.477 (Junge-Pankow, Mackay avg)
0.0167 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 457.2 L/kg (MCI method)
Log Koc: 2.660 (MCI method)
Koc : 778.9 L/kg (Kow method)
Log Koc: 2.891 (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 = 1.448 (BCF = 28.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7881 days (HL = 0.1629 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.459 (BCF = 28.76)
Log BAF Arnot-Gobas method (upper trophic) = 1.459 (BAF = 28.76)
log Kow used: 2.70 (expkow database)
Volatilization from Water:
Henry LC: 1.42E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.334E+004 hours (3056 days)
Half-Life from Model Lake : 8.003E+005 hours (3.334E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.81 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.70 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 0.0395 1.34 1000
Water 17 900 1000
Soil 82.5 1.8e+003 1000
Sediment 0.43 8.1e+003 0
Persistence Time: 1.21e+003 hr