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CAS Number: 13684-56-5
SMILES : CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2
CHEM : Desmedipham
MOL FOR: C16 H16 N2 O4
MOL WT : 300.32
------------------------------ 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) = 3.22
Log Kow (Exper. database match) = 3.39
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 396.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000158 (Modified Grain method)
MP (exp database): 120 deg C
VP (exp database): 3.00E-09 mm Hg (4.00E-007 Pa) at 25 deg C
Subcooled liquid VP: 2.61E-008 mm Hg (25 deg C, exp database VP )
: 3.48E-006 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 15.57
log Kow used: 3.39 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7 mg/L (20 deg C)
Exper. Ref: SHIU,WY ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.65768 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.88E-011 atm-m3/mole (6.97E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.69E-10 atm-m3/mole (1.71E-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: 3.020E-008 atm-m3/mole (3.060E-003 Pa-m3/mole)
VP: 1.19E-006 mm Hg (source: MPBPVP)
WS: 15.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (exp database)
Log Kaw used: -8.161 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.551
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8917
Biowin2 (Non-Linear Model) : 0.9284
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4641 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8066 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1445
Biowin6 (MITI Non-Linear Model): 0.0224
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1418
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): 3.48E-006 Pa (2.61E-008 mm Hg)
Log Koa (Koawin est ): 11.551
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.862
Octanol/air (Koa) model: 0.0873
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.969
Mackay model : 0.986
Octanol/air (Koa) model: 0.875
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.3031 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.406 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.977 (Junge-Pankow, Mackay avg)
0.875 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2947 L/kg (MCI method)
Log Koc: 3.469 (MCI method)
Koc : 481.6 L/kg (Kow method)
Log Koc: 2.683 (Kow method)
Experimental Log Koc: 3.18 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.484E+002 L/mol-sec
Kb Half-Life at pH 8: 46.499 minutes
Kb Half-Life at pH 7: 7.750 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.904 (BCF = 80.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6105 days (HL = 0.02452 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.025 (BCF = 10.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.025 (BAF = 10.6)
log Kow used: 3.39 (expkow database)
Volatilization from Water:
Henry LC: 1.69E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.004E+006 hours (2.502E+005 days)
Half-Life from Model Lake : 6.55E+007 hours (2.729E+006 days)
Removal In Wastewater Treatment:
Total removal: 10.76 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.60 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 0.00132 2.81 1000
Water 11.2 900 1000
Soil 86.9 1.8e+003 1000
Sediment 1.89 8.1e+003 0
Persistence Time: 1.86e+003 hr