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CAS Number: 57378-84-4
SMILES : O=C(OCC)C=C(C=CCC(C)CCCC(C)C)C
CHEM :
MOL FOR: C17 H30 O2
MOL WT : 266.43
------------------------------ 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) = 6.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000983 (Modified Grain method)
VP (Pa, 25 deg C) : 0.131 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 174 @ 19 mm Hg deg C
VP (exp database): 2.44E-04 mm Hg (3.25E-002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0344
log Kow used: 6.73 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994); pH 7
Water Sol (Exper. database match) = 2 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.27774 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.67E-003 atm-m3/mole (3.72E+002 Pa-m3/mole)
Group Method: 6.43E-004 atm-m3/mole (6.52E+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: 1.002E-002 atm-m3/mole (1.015E+003 Pa-m3/mole)
VP: 0.000983 mm Hg (source: MPBPVP)
WS: 0.0344 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.73 (KowWin est)
Log Kaw used: -0.824 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.554
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7949
Biowin2 (Non-Linear Model) : 0.9646
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7506 (weeks )
Biowin4 (Primary Survey Model) : 3.6923 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4296
Biowin6 (MITI Non-Linear Model): 0.3569
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1878
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): 0.0325 Pa (0.000244 mm Hg)
Log Koa (Koawin est ): 7.554
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.22E-005
Octanol/air (Koa) model: 8.79E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00332
Mackay model : 0.00732
Octanol/air (Koa) model: 0.000703
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.5087 E-12 cm3/molecule-sec
Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.614 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Fraction sorbed to airborne particulates (phi):
0.00532 (Junge-Pankow, Mackay avg)
0.000703 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9318 L/kg (MCI method)
Log Koc: 3.969 (MCI method)
Koc : 3.82E+004 L/kg (Kow method)
Log Koc: 4.582 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.237E-003 L/mol-sec
Kb Half-Life at pH 8: 3.521 years
Kb Half-Life at pH 7: 35.212 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 4.106 (BCF = 1.276e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3474 days (HL = 2.226 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.636 (BCF = 432.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.976 (BAF = 945.4)
log Kow used: 6.73 (estimated)
Volatilization from Water:
Henry LC: 0.000643 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.152 hours
Half-Life from Model Lake : 171.3 hours (7.135 days)
Removal In Wastewater Treatment:
Total removal: 93.70 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.82 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0941 0.644 1000
Water 17.5 360 1000
Soil 78.6 720 1000
Sediment 3.85 3.24e+003 0
Persistence Time: 435 hr