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CAS Number: 10453-86-8
SMILES : CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C
CHEM : Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, [
5-(phenylmethyl)-3-furanyl]methyl ester
MOL FOR: C22 H26 O3
MOL WT : 338.45
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.11
Log Kow (Exper. database match) = 6.14
Exper. Ref: DAYLIGHT (2002)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 405.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.31E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000707 (Modified Grain method)
MP (exp database): 32 deg C
BP (exp database): 174 @ 1 mm Hg deg C
VP (exp database): 1.40E-04 mm Hg (1.87E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.000164 mm Hg (25 deg C, exp database VP )
: 0.0219 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0415
log Kow used: 6.14 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0379 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol (Exper. database match) = 0.3 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.010656 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Pyrethroids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.56E-006 atm-m3/mole (5.63E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.33E-07 atm-m3/mole (1.35E-002 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: 5.698E-005 atm-m3/mole (5.774E+000 Pa-m3/mole)
VP: 5.31E-006 mm Hg (source: MPBPVP)
WS: 0.0415 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.14 (exp database)
Log Kaw used: -5.265 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.405
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7594
Biowin2 (Non-Linear Model) : 0.9496
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3265 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3713 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0955
Biowin6 (MITI Non-Linear Model): 0.0187
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2182
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): 0.0219 Pa (0.000164 mm Hg)
Log Koa (Koawin est ): 11.405
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000137
Octanol/air (Koa) model: 0.0624
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00493
Mackay model : 0.0109
Octanol/air (Koa) model: 0.833
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 290.0119 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.554 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00789 (Junge-Pankow, Mackay avg)
0.833 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.114E+005 L/kg (MCI method)
Log Koc: 5.493 (MCI method)
Koc : 1.802E+004 L/kg (Kow method)
Log Koc: 4.256 (Kow method)
Experimental Log Koc: 5 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.705E-001 L/mol-sec
Kb Half-Life at pH 8: 47.042 days
Kb Half-Life at pH 7: 1.288 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.459 (BCF = 287.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4907 days (HL = 0.3231 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.029 (BCF = 107)
Log BAF Arnot-Gobas method (upper trophic) = 2.033 (BAF = 107.8)
log Kow used: 6.14 (expkow database)
Volatilization from Water:
Henry LC: 1.33E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8100 hours (337.5 days)
Half-Life from Model Lake : 8.852E+004 hours (3688 days)
Removal In Wastewater Treatment:
Total removal: 92.67 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.90 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 0.00761 0.371 1000
Water 4.74 900 1000
Soil 37.8 1.8e+003 1000
Sediment 57.4 8.1e+003 0
Persistence Time: 2.31e+003 hr