This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
To Datasheet

CAS Number: 73049-56-6
SMILES : C=CCc(cc1)cc(OC)c1OC(=O)C
CHEM : Oils, clove, terpene-free
MOL FOR: C12 H14 O3
MOL WT : 206.24
------------------------------ 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) = 3.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 284.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00475 (Modified Grain method)
VP (Pa, 25 deg C) : 0.634 (Modified Grain method)
MP (exp database): 30.5 deg C
BP (exp database): 281 deg C
VP (exp database): 3.19E-03 mm Hg (4.25E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00362 mm Hg (25 deg C, exp database VP )
: 0.482 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 98.28
log Kow used: 3.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 48.621 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
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
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.312E-005 atm-m3/mole (1.329E+000 Pa-m3/mole)
VP: 0.00475 mm Hg (source: MPBPVP)
WS: 98.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.06 (KowWin est)
Log Kaw used: -3.643 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.703
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0101
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7506 (weeks )
Biowin4 (Primary Survey Model) : 3.7877 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6259
Biowin6 (MITI Non-Linear Model): 0.6684
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3982
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): 0.483 Pa (0.00362 mm Hg)
Log Koa (Koawin est ): 6.703
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.22E-006
Octanol/air (Koa) model: 1.24E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000224
Mackay model : 0.000497
Octanol/air (Koa) model: 9.91E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.3540 E-12 cm3/molecule-sec
Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.906 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000361 (Junge-Pankow, Mackay avg)
9.91E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 229.4 L/kg (MCI method)
Log Koc: 2.361 (MCI method)
Koc : 405.5 L/kg (Kow method)
Log Koc: 2.608 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.954E+000 L/mol-sec
Kb Half-Life at pH 8: 4.106 days
Kb Half-Life at pH 7: 41.057 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.688 (BCF = 48.81 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9545 days (HL = 0.111 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.521 (BCF = 33.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.521 (BAF = 33.19)
log Kow used: 3.06 (estimated)
Volatilization from Water:
Henry LC: 5.56E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 152.7 hours (6.362 days)
Half-Life from Model Lake : 1786 hours (74.42 days)
Removal In Wastewater Treatment:
Total removal: 6.52 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.09 percent
Total to Air: 0.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.344 3.27 1000
Water 26.1 360 1000
Soil 73.3 720 1000
Sediment 0.276 3.24e+003 0
Persistence Time: 448 hr