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CAS Num: 072175-33-8
SMILES : O=C(OC)C(O1)C1(C(C(C=CC23)C2)C3)C
CHEM : Oxiranecarboxylic acid, 3-bicyclo 2.2.1 hept-5-en-2-yl-3-methyl-, met
hyl ester
MOL FOR: C12 H16 O3
MOL WT : 208.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 263.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00701 (Modified Grain method)
VP (Pa, 25 deg C) : 0.935 (Modified Grain method)
Subcooled liquid VP: 0.0135 mm Hg (25 deg C, Mod-Grain method)
: 1.8 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 68.25
log Kow used: 3.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 493.53 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.34E-006 atm-m3/mole (3.39E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.815E-005 atm-m3/mole (2.852E+000 Pa-m3/mole)
VP: 0.00701 mm Hg (source: MPBPVP)
WS: 68.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.24 (KowWin est)
Log Kaw used: -3.865 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.105
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2913
Biowin2 (Non-Linear Model) : 0.2647
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6584 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6130 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6078
Biowin6 (MITI Non-Linear Model): 0.3324
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0280
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): 1.8 Pa (0.0135 mm Hg)
Log Koa (Koawin est ): 7.105
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67E-006
Octanol/air (Koa) model: 3.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.02E-005
Mackay model : 0.000133
Octanol/air (Koa) model: 0.00025
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.8124 E-12 cm3/molecule-sec
Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.893 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
9.68E-005 (Junge-Pankow, Mackay avg)
0.00025 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 143.7 L/kg (MCI method)
Log Koc: 2.158 (MCI method)
Koc : 364 L/kg (Kow method)
Log Koc: 2.561 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec
Kb Half-Life at pH 8: 638.399 years
Kb Half-Life at pH 7: 6383.988 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 3.491E-006 L/mol-sec
Ka Half-Life at pH 7: 6.290E+004 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.803 (BCF = 63.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5800 days (HL = 0.2631 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.834 (BCF = 68.24)
Log BAF Arnot-Gobas method (upper trophic) = 1.834 (BAF = 68.24)
log Kow used: 3.24 (estimated)
Volatilization from Water:
Henry LC: 3.34E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 254.4 hours (10.6 days)
Half-Life from Model Lake : 2897 hours (120.7 days)
Removal In Wastewater Treatment:
Total removal: 8.50 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.18 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0545 1.01 1000
Water 22.8 900 1000
Soil 76.9 1.8e+003 1000
Sediment 0.203 8.1e+003 0
Persistence Time: 926 hr