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CAS Number: 27948-10-3
SMILES : C1(C(=O)OCCCCCC)CCCCC1
CHEM :
MOL FOR: C13 H24 O2
MOL WT : 212.34
------------------------------ 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) = 5.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 272.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00774 (Modified Grain method)
VP (Pa, 25 deg C) : 1.03 (Modified Grain method)
Subcooled liquid VP: 0.00841 mm Hg (25 deg C, Mod-Grain method)
: 1.12 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.672
log Kow used: 5.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.1817 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-003 atm-m3/mole (1.33E+002 Pa-m3/mole)
Group Method: 6.29E-004 atm-m3/mole (6.37E+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: 1.293E-003 atm-m3/mole (1.311E+002 Pa-m3/mole)
VP: 0.00774 mm Hg (source: MPBPVP)
WS: 1.67 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.10 (KowWin est)
Log Kaw used: -1.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.371
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9291
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1685 (weeks )
Biowin4 (Primary Survey Model) : 4.0394 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7827
Biowin6 (MITI Non-Linear Model): 0.8872
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1800
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): 1.12 Pa (0.00841 mm Hg)
Log Koa (Koawin est ): 6.371
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.68E-006
Octanol/air (Koa) model: 5.77E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.66E-005
Mackay model : 0.000214
Octanol/air (Koa) model: 4.61E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.3685 E-12 cm3/molecule-sec
Half-Life = 0.696 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.352 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000155 (Junge-Pankow, Mackay avg)
4.61E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1351 L/kg (MCI method)
Log Koc: 3.131 (MCI method)
Koc : 4791 L/kg (Kow method)
Log Koc: 3.680 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.712E-003 L/mol-sec
Kb Half-Life at pH 8: 2.261 years
Kb Half-Life at pH 7: 22.615 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.031 (BCF = 1073 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3812 days (HL = 0.4157 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.233 (BCF = 170.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.233 (BAF = 171.1)
log Kow used: 5.10 (estimated)
Volatilization from Water:
Henry LC: 0.000629 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.843 hours
Half-Life from Model Lake : 153.2 hours (6.383 days)
Removal In Wastewater Treatment:
Total removal: 81.99 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 77.76 percent
Total to Air: 3.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.34 16.7 1000
Water 17.8 360 1000
Soil 79.1 720 1000
Sediment 0.813 3.24e+003 0
Persistence Time: 402 hr