This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 5888-33-5
SMILES : O=C(OC(C(C(C1C2)(C)C)(C2)C)C1)C=C
CHEM : 2-Propenoic acid, 1,7,7-trimethylbicyclo 2.2.1 hept-2-yl ester, exo-
MOL FOR: C13 H20 O2
MOL WT : 208.30
------------------------------ 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) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 242.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0077 (Modified Grain method)
VP (Pa, 25 deg C) : 1.03 (Modified Grain method)
MP (exp database): 97 deg C
BP (exp database): 120 @ 15 mm Hg deg C
Subcooled liquid VP: 0.0385 mm Hg (25 deg C, Mod-Grain method)
: 5.13 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.04
log Kow used: 4.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.555 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.30E-004 atm-m3/mole (2.33E+001 Pa-m3/mole)
Group Method: 3.79E-005 atm-m3/mole (3.84E+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: 2.102E-004 atm-m3/mole (2.130E+001 Pa-m3/mole)
VP: 0.0077 mm Hg (source: MPBPVP)
WS: 10 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.21 (KowWin est)
Log Kaw used: -2.027 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.237
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4547
Biowin2 (Non-Linear Model) : 0.6646
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4548 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4693 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6753
Biowin6 (MITI Non-Linear Model): 0.5868
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4009
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): 5.13 Pa (0.0385 mm Hg)
Log Koa (Koawin est ): 6.237
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.84E-007
Octanol/air (Koa) model: 4.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.11E-005
Mackay model : 4.68E-005
Octanol/air (Koa) model: 3.39E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.9041 E-12 cm3/molecule-sec
Half-Life = 0.633 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.593 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
3.39E-005 (Junge-Pankow, Mackay avg)
3.39E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 808.3 L/kg (MCI method)
Log Koc: 2.908 (MCI method)
Koc : 1542 L/kg (Kow method)
Log Koc: 3.188 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.928E-002 L/mol-sec
Kb Half-Life at pH 8: 1.139 years
Kb Half-Life at pH 7: 11.392 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.446 (BCF = 279.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1407 days (HL = 0.7232 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.414 (BCF = 259.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.414 (BAF = 259.5)
log Kow used: 4.21 (estimated)
Volatilization from Water:
Henry LC: 3.79E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 23.77 hours
Half-Life from Model Lake : 380.3 hours (15.85 days)
Removal In Wastewater Treatment:
Total removal: 41.36 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 39.79 percent
Total to Air: 1.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.658 13.8 1000
Water 16.5 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.737 8.1e+003 0
Persistence Time: 996 hr