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CAS Number: 68157-60-8
SMILES : c1c(CL)nccc1NC(=O)Nc2ccccc2
CHEM : Forchlorfenuron
MOL FOR: C12 H10 CL1 N3 O1
MOL WT : 247.69
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.42
Log Kow (Exper. database match) = 3.20
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.47E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.29E-005 (Modified Grain method)
MP (exp database): 167 deg C
VP (exp database): 3.45E-10 mm Hg (4.60E-008 Pa) at 25 deg C
Subcooled liquid VP: 8.75E-009 mm Hg (25 deg C, exp database VP )
: 1.17E-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): 45.08
log Kow used: 3.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 39 mg/L (21 deg C)
Exper. Ref: TOMLIN,C (1994); pH 6.4
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.09 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Substituted Ureas
Halopyrdines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.80E-012 atm-m3/mole (6.89E-007 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.88E-12 atm-m3/mole (2.92E-007 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: 1.786E-009 atm-m3/mole (1.809E-004 Pa-m3/mole)
VP: 2.47E-007 mm Hg (source: MPBPVP)
WS: 45.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (exp database)
Log Kaw used: -9.929 (exp database)
Log Koa (KOAWIN v1.10 estimate): 13.129
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4207
Biowin2 (Non-Linear Model) : 0.0860
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2531 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3112 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0137
Biowin6 (MITI Non-Linear Model): 0.0128
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5296
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): 1.17E-006 Pa (8.75E-009 mm Hg)
Log Koa (Koawin est ): 13.129
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57
Octanol/air (Koa) model: 3.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.3522 E-12 cm3/molecule-sec
Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.655 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 344.3 L/kg (MCI method)
Log Koc: 2.537 (MCI method)
Koc : 657.7 L/kg (Kow method)
Log Koc: 2.818 (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 = 1.778 (BCF = 60.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8678 days (HL = 0.01356 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.799 (BCF = 6.294)
Log BAF Arnot-Gobas method (upper trophic) = 0.799 (BAF = 6.294)
log Kow used: 3.20 (expkow database)
Volatilization from Water:
Henry LC: 2.88E-012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.199E+008 hours (1.333E+007 days)
Half-Life from Model Lake : 3.49E+009 hours (1.454E+008 days)
Removal In Wastewater Treatment:
Total removal: 7.80 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.66 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 2.57e-005 5.31 1000
Water 13.2 900 1000
Soil 86.6 1.8e+003 1000
Sediment 0.253 8.1e+003 0
Persistence Time: 1.77e+003 hr