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CAS Number: 13684-63-4
SMILES : c1ccc(C)cc1NC(=O)Oc2cccc(NC(=O)OC)c2
CHEM : Phenmedipham
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) = 3.27
Log Kow (Exper. database match) = 3.59
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 396.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.64E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.86E-005 (Modified Grain method)
MP (exp database): 143 deg C
VP (exp database): 1.00E-11 mm Hg (1.33E-009 Pa) at 25 deg C
Subcooled liquid VP: 1.47E-010 mm Hg (25 deg C, exp database VP )
: 1.96E-008 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.51
log Kow used: 3.59 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.7 mg/L (25 deg C)
Exper. Ref: WAUCHOPE,RD ET AL. (1991A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.67557 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.72E-011 atm-m3/mole (5.80E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.41E-13 atm-m3/mole (8.52E-008 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: 2.497E-008 atm-m3/mole (2.530E-003 Pa-m3/mole)
VP: 6.64E-007 mm Hg (source: MPBPVP)
WS: 10.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (exp database)
Log Kaw used: -10.464 (exp database)
Log Koa (KOAWIN v1.10 estimate): 14.054
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8183
Biowin2 (Non-Linear Model) : 0.7925
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3672 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7332 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1606
Biowin6 (MITI Non-Linear Model): 0.0177
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3787
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): 1.96E-008 Pa (1.47E-010 mm Hg)
Log Koa (Koawin est ): 14.054
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 153
Octanol/air (Koa) model: 27.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 156.1462 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.822 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2594 L/kg (MCI method)
Log Koc: 3.414 (MCI method)
Koc : 621.3 L/kg (Kow method)
Log Koc: 2.793 (Kow method)
Experimental Log Koc: 3.53 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.422E+002 L/mol-sec
Kb Half-Life at pH 8: 33.755 minutes
Kb Half-Life at pH 7: 5.626 hours
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.036 (BCF = 108.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1455 days (HL = 0.07154 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.458 (BCF = 28.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.458 (BAF = 28.7)
log Kow used: 3.59 (expkow database)
Volatilization from Water:
Henry LC: 8.41E-013 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.206E+009 hours (5.027E+007 days)
Half-Life from Model Lake : 1.316E+010 hours (5.484E+008 days)
Removal In Wastewater Treatment:
Total removal: 15.25 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.04 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 6.97e-006 1.64 1000
Water 11.2 900 1000
Soil 87.1 1.8e+003 1000
Sediment 1.65 8.1e+003 0
Persistence Time: 1.87e+003 hr