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CAS Number: 95266-40-3
SMILES : C1CC1C(O)=C2C(=O)CC(C(=O)OCC)CC2(=O)
CHEM : Trinexapac-ethyl
MOL FOR: C13 H16 O5
MOL WT : 252.27
------------------------------ 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) = 0.63
Log Kow (Exper. database match) = 1.60
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 147.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.26E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.68E-005 (Modified Grain method)
MP (exp database): 36 deg C
BP (exp database): > 270 @ 760 mm Hg deg C
VP (exp database): 1.62E-05 mm Hg (2.16E-003 Pa) at 25 deg C
Subcooled liquid VP: 2.08E-005 mm Hg (25 deg C, exp database VP )
: 0.00277 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 988.4
log Kow used: 1.60 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.8 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1994); pH 4.9
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 301.75 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.23E-015 atm-m3/mole (7.33E-010 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.92E-06 atm-m3/mole (1.95E-001 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: 4.231E-011 atm-m3/mole (4.288E-006 Pa-m3/mole)
VP: 1.26E-007 mm Hg (source: MPBPVP)
WS: 988 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.60 (exp database)
Log Kaw used: -4.105 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.705
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9740
Biowin2 (Non-Linear Model) : 0.9763
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8969 (weeks )
Biowin4 (Primary Survey Model) : 3.7977 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8556
Biowin6 (MITI Non-Linear Model): 0.8170
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0978
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00277 Pa (2.08E-005 mm Hg)
Log Koa (Koawin est ): 5.705
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00108
Octanol/air (Koa) model: 1.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0376
Mackay model : 0.0796
Octanol/air (Koa) model: 9.96E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.0856 E-12 cm3/molecule-sec
Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.350 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.0586 (Junge-Pankow, Mackay avg)
9.96E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.05 L/kg (MCI method)
Log Koc: 1.478 (MCI method)
Koc : 170.9 L/kg (Kow method)
Log Koc: 2.233 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec
Kb Half-Life at pH 8: 183.520 days
Kb Half-Life at pH 7: 5.024 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.723 (BCF = 5.281 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1949 days (HL = 0.006384 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.204 (BCF = 1.598)
Log BAF Arnot-Gobas method (upper trophic) = 0.204 (BAF = 1.598)
log Kow used: 1.60 (expkow database)
Volatilization from Water:
Henry LC: 1.92E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 486 hours (20.25 days)
Half-Life from Model Lake : 5435 hours (226.4 days)
Removal In Wastewater Treatment:
Total removal: 2.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.28 2.43 1000
Water 33.2 360 1000
Soil 66.4 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 410 hr