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: 61692-79-3
SMILES : O=C(OCCc1ccccc1)C(=CC)C
CHEM :
MOL FOR: C13 H16 O2
MOL WT : 204.27
------------------------------ 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) = 3.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00417 (Modified Grain method)
VP (Pa, 25 deg C) : 0.555 (Modified Grain method)
BP (exp database): 140 @ 7 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 19.95
log Kow used: 3.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.52 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-005 atm-m3/mole (2.47E+000 Pa-m3/mole)
Group Method: 8.10E-006 atm-m3/mole (8.21E-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: 5.618E-005 atm-m3/mole (5.692E+000 Pa-m3/mole)
VP: 0.00417 mm Hg (source: MPBPVP)
WS: 19.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.89 (KowWin est)
Log Kaw used: -3.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.893
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0072
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8351 (weeks )
Biowin4 (Primary Survey Model) : 3.7183 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4900
Biowin6 (MITI Non-Linear Model): 0.5119
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4205
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): 0.556 Pa (0.00417 mm Hg)
Log Koa (Koawin est ): 6.893
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.4E-006
Octanol/air (Koa) model: 1.92E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000195
Mackay model : 0.000431
Octanol/air (Koa) model: 0.000153
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.5190 E-12 cm3/molecule-sec
Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.332 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.000313 (Junge-Pankow, Mackay avg)
0.000153 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1189 L/kg (MCI method)
Log Koc: 3.075 (MCI method)
Koc : 1026 L/kg (Kow method)
Log Koc: 3.011 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.410E-003 L/mol-sec
Kb Half-Life at pH 8: 9.114 years
Kb Half-Life at pH 7: 91.136 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.231 (BCF = 170.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8712 days (HL = 0.1345 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.732 (BCF = 53.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.732 (BAF = 53.89)
log Kow used: 3.89 (estimated)
Volatilization from Water:
Henry LC: 8.1E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 104.8 hours (4.365 days)
Half-Life from Model Lake : 1263 hours (52.61 days)
Removal In Wastewater Treatment:
Total removal: 25.60 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.98 percent
Total to Air: 0.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.248 2.39 1000
Water 24.3 360 1000
Soil 74.5 720 1000
Sediment 0.999 3.24e+003 0
Persistence Time: 460 hr