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CAS Number: 110488-70-5
SMILES : c1cc(CL)ccc1C(c2cc(OC)c(OC)cc2)=CC(=O)N3CCOCC3
CHEM : Dimethomorph
MOL FOR: C21 H22 CL1 N1 O4
MOL WT : 387.87
------------------------------ 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) = 2.36
Log Kow (Exper. database match) = 2.68
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 496.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.93E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.57E-007 (Modified Grain method)
MP (exp database): 148 deg C
VP (exp database): 7.38E-09 mm Hg (9.84E-007 Pa) at 25 deg C
Subcooled liquid VP: 1.21E-007 mm Hg (25 deg C, exp database VP )
: 1.62E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 18.72
log Kow used: 2.68 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 37.302 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-015 atm-m3/mole (1.03E-010 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.01E-10 atm-m3/mole (2.04E-005 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: 5.262E-011 atm-m3/mole (5.331E-006 Pa-m3/mole)
VP: 1.93E-009 mm Hg (source: MPBPVP)
WS: 18.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.68 (exp database)
Log Kaw used: -8.085 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.765
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5071
Biowin2 (Non-Linear Model) : 0.3195
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9563 (months )
Biowin4 (Primary Survey Model) : 3.4727 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2264
Biowin6 (MITI Non-Linear Model): 0.0263
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4160
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): 1.61E-005 Pa (1.21E-007 mm Hg)
Log Koa (Koawin est ): 10.765
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.186
Octanol/air (Koa) model: 0.0143
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.87
Mackay model : 0.937
Octanol/air (Koa) model: 0.533
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 106.6732 E-12 cm3/molecule-sec
Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.203 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec
Half-Life = 0.045 Days (at 7E11 mol/cm3)
Half-Life = 1.091 Hrs
Fraction sorbed to airborne particulates (phi):
0.904 (Junge-Pankow, Mackay avg)
0.533 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5690 L/kg (MCI method)
Log Koc: 3.755 (MCI method)
Koc : 240.6 L/kg (Kow method)
Log Koc: 2.381 (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 = 1.435 (BCF = 27.24 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1041 days (HL = 0.7868 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.644 (BCF = 44.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.644 (BAF = 44.08)
log Kow used: 2.68 (expkow database)
Volatilization from Water:
Henry LC: 2.01E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.737E+006 hours (2.39E+005 days)
Half-Life from Model Lake : 6.258E+007 hours (2.608E+006 days)
Removal In Wastewater Treatment:
Total removal: 3.73 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.62 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 0.0053 0.751 1000
Water 9.51 1.44e+003 1000
Soil 86.4 2.88e+003 1000
Sediment 4.03 1.3e+004 0
Persistence Time: 2.49e+003 hr