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CAS Number: 40487-42-1
SMILES : CCC(CC)Nc1c(cc(C)c(C)c1N(=O)(=O))N(=O)(=O)
CHEM : Pendimethalin
MOL FOR: C13 H19 N3 O4
MOL WT : 281.31
------------------------------ 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) = 4.82
Log Kow (Exper. database match) = 5.18
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 393.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000202 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0269 (Modified Grain method)
MP (exp database): 56 deg C
BP (exp database): 330 deg C
VP (exp database): 3.00E-05 mm Hg (4.00E-003 Pa) at 25 deg C
Subcooled liquid VP: 6.08E-005 mm Hg (25 deg C, exp database VP )
: 0.0081 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5936
log Kow used: 5.18 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.3 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.77337 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Dinitrobenzenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-006 atm-m3/mole (1.47E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.56E-07 atm-m3/mole (8.67E-002 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: 1.260E-004 atm-m3/mole (1.276E+001 Pa-m3/mole)
VP: 0.000202 mm Hg (source: MPBPVP)
WS: 0.594 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.18 (exp database)
Log Kaw used: -4.456 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.636
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1209
Biowin2 (Non-Linear Model) : 0.0012
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9537 (months )
Biowin4 (Primary Survey Model) : 2.9797 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5175
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9819
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): 0.00811 Pa (6.08E-005 mm Hg)
Log Koa (Koawin est ): 9.636
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00037
Octanol/air (Koa) model: 0.00106
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0132
Mackay model : 0.0288
Octanol/air (Koa) model: 0.0783
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.2780 E-12 cm3/molecule-sec
Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.239 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.021 (Junge-Pankow, Mackay avg)
0.0783 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5615 L/kg (MCI method)
Log Koc: 3.749 (MCI method)
Koc : 1.531E+004 L/kg (Kow method)
Log Koc: 4.185 (Kow method)
Experimental Log Koc: 3.7 (database)
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 = 3.085 (BCF = 1216 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6311 days (HL = 0.2338 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.986 (BCF = 96.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.986 (BAF = 96.91)
log Kow used: 5.18 (expkow database)
Volatilization from Water:
Henry LC: 8.56E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1149 hours (47.87 days)
Half-Life from Model Lake : 1.267E+004 hours (528.1 days)
Removal In Wastewater Treatment:
Total removal: 82.65 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 81.93 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.203 8.48 1000
Water 12.9 1.44e+003 1000
Soil 81.6 2.88e+003 1000
Sediment 5.34 1.3e+004 0
Persistence Time: 1.73e+003 hr