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:
SMILES : CCCC=C1OC(=O)C=2CCCCC1=2
CHEM :
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ 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) = 4.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00025 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0333 (Modified Grain method)
Subcooled liquid VP: 0.000571 mm Hg (25 deg C, Mod-Grain method)
: 0.0761 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.943
log Kow used: 4.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6118 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 7.962E-006 atm-m3/mole (8.068E-001 Pa-m3/mole)
VP: 0.00025 mm Hg (source: MPBPVP)
WS: 7.94 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9386
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2129 (weeks )
Biowin4 (Primary Survey Model) : 4.0684 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6682
Biowin6 (MITI Non-Linear Model): 0.7815
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1090
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): 0.0761 Pa (0.000571 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.94E-005
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00142
Mackay model : 0.00314
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.9823 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.380 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.00228 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 326.2 L/kg (MCI method)
Log Koc: 2.514 (MCI method)
Koc : 2041 L/kg (Kow method)
Log Koc: 3.310 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.588 (BCF = 386.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0290 days (HL = 1.069 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.588 (BCF = 387.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.588 (BAF = 387.7)
log Kow used: 4.43 (estimated)
Volatilization from Water:
Henry LC: 7.96E-006 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 103.4 hours (4.307 days)
Half-Life from Model Lake : 1244 hours (51.83 days)
Removal In Wastewater Treatment:
Total removal: 52.43 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 51.74 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.264 2.48 1000
Water 25.4 360 1000
Soil 73.9 720 1000
Sediment 0.354 3.24e+003 0
Persistence Time: 450 hr