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CAS Number: 2303-17-5
SMILES : CC(C)N(C(C)C)C(=O)SCC(CL)=C(CL)CL
CHEM : Triallate
MOL FOR: C10 H16 CL3 N1 O1 S1
MOL WT : 304.66
------------------------------ 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) = 4.57
Log Kow (Exper. database match) = 4.60
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 342.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000181 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0241 (Modified Grain method)
MP (exp database): 29 deg C
BP (exp database): 117 @ 0.4 mm Hg deg C
VP (exp database): 1.20E-04 mm Hg (1.60E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.000131 mm Hg (25 deg C, exp database VP )
: 0.0175 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.36
log Kow used: 4.60 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.392 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Halides
Thiocarbamates, Mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.66E-006 atm-m3/mole (5.74E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.20E-05 atm-m3/mole (1.22E+000 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: 5.335E-005 atm-m3/mole (5.406E+000 Pa-m3/mole)
VP: 0.000181 mm Hg (source: MPBPVP)
WS: 1.36 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.60 (exp database)
Log Kaw used: -3.309 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.909
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3479
Biowin2 (Non-Linear Model) : 0.0028
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9597 (months )
Biowin4 (Primary Survey Model) : 3.3000 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2847
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1681
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): 0.0175 Pa (0.000131 mm Hg)
Log Koa (Koawin est ): 7.909
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000172
Octanol/air (Koa) model: 1.99E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00617
Mackay model : 0.0136
Octanol/air (Koa) model: 0.00159
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.3252 E-12 cm3/molecule-sec
Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.851 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003326 E-17 cm3/molecule-sec
Half-Life = 344.528 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.00986 (Junge-Pankow, Mackay avg)
0.00159 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1008 L/kg (MCI method)
Log Koc: 3.003 (MCI method)
Koc : 2205 L/kg (Kow method)
Log Koc: 3.343 (Kow method)
Experimental Log Koc: 3.35 (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 = 2.702 (BCF = 503.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0233 days (HL = 1.055 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.602 (BCF = 399.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.603 (BAF = 400.7)
log Kow used: 4.60 (expkow database)
Volatilization from Water:
Henry LC: 1.2E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 86.94 hours (3.623 days)
Half-Life from Model Lake : 1095 hours (45.62 days)
Removal In Wastewater Treatment:
Total removal: 61.31 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 60.52 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.234 7.7 1000
Water 14.1 1.44e+003 1000
Soil 84.8 2.88e+003 1000
Sediment 0.918 1.3e+004 0
Persistence Time: 1.55e+003 hr