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CAS Number: 12542-30-2
SMILES : C=CC(=O)OC1C=CC2C1C3CCC2C3
CHEM :
MOL FOR: C13 H16 O2
MOL WT : 204.27
------------------------------ 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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00773 (Modified Grain method)
VP (Pa, 25 deg C) : 1.03 (Modified Grain method)
Subcooled liquid VP: 0.0115 mm Hg (25 deg C, Mod-Grain method)
: 1.54 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 76.71
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4601 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.93E-005 atm-m3/mole (9.05E+000 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: 2.708E-005 atm-m3/mole (2.744E+000 Pa-m3/mole)
VP: 0.00773 mm Hg (source: MPBPVP)
WS: 76.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -2.438 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.638
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8245
Biowin2 (Non-Linear Model) : 0.9850
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8880 (weeks )
Biowin4 (Primary Survey Model) : 3.7820 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6005
Biowin6 (MITI Non-Linear Model): 0.3273
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4775
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): 1.53 Pa (0.0115 mm Hg)
Log Koa (Koawin est ): 5.638
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-006
Octanol/air (Koa) model: 1.07E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.07E-005
Mackay model : 0.000156
Octanol/air (Koa) model: 8.53E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.0742 E-12 cm3/molecule-sec
Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.687 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.174999 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.363 Hrs
Fraction sorbed to airborne particulates (phi):
0.000114 (Junge-Pankow, Mackay avg)
8.53E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1271 L/kg (MCI method)
Log Koc: 3.104 (MCI method)
Koc : 426.1 L/kg (Kow method)
Log Koc: 2.630 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.665E-004 L/mol-sec
Kb Half-Life at pH 8: 38.770 years
Kb Half-Life at pH 7: 387.697 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.779 (BCF = 60.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3437 days (HL = 0.4532 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.948 (BCF = 88.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.948 (BAF = 88.69)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 8.93E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.83 hours
Half-Life from Model Lake : 238 hours (9.916 days)
Removal In Wastewater Treatment:
Total removal: 11.75 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.48 percent
Total to Air: 4.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.127 0.971 1000
Water 21.4 360 1000
Soil 77.6 720 1000
Sediment 0.932 3.24e+003 0
Persistence Time: 437 hr