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CAS Num: 039864-15-8
SMILES : O=C(OC(CCC)CCCCCOC(=O)C)C
CHEM : Nonanediol, diacetate
MOL FOR: C13 H24 O4
MOL WT : 244.33
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 268.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0101 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.35 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 15.36
log Kow used: 3.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34.453 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.03E-006 atm-m3/mole (4.08E-001 Pa-m3/mole)
Group Method: 1.09E-006 atm-m3/mole (1.11E-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: 2.114E-004 atm-m3/mole (2.142E+001 Pa-m3/mole)
VP: 0.0101 mm Hg (source: MPBPVP)
WS: 15.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.77 (KowWin est)
Log Kaw used: -3.783 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.553
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9796
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9396 (weeks )
Biowin4 (Primary Survey Model) : 3.9531 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9692
Biowin6 (MITI Non-Linear Model): 0.9654
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9572
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): 1.37 Pa (0.0103 mm Hg)
Log Koa (Koawin est ): 7.553
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-006
Octanol/air (Koa) model: 8.77E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-005
Mackay model : 0.000175
Octanol/air (Koa) model: 0.000701
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9998 E-12 cm3/molecule-sec
Half-Life = 0.713 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.557 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000127 (Junge-Pankow, Mackay avg)
0.000701 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 160.8 L/kg (MCI method)
Log Koc: 2.206 (MCI method)
Koc : 757.2 L/kg (Kow method)
Log Koc: 2.879 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.326E-001 L/mol-sec
Kb Half-Life at pH 8: 60.506 days
Kb Half-Life at pH 7: 1.657 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.154 (BCF = 142.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8129 days (HL = 0.01538 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.863 (BCF = 7.292)
Log BAF Arnot-Gobas method (upper trophic) = 0.863 (BAF = 7.292)
log Kow used: 3.77 (estimated)
Volatilization from Water:
Henry LC: 1.09E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 841.2 hours (35.05 days)
Half-Life from Model Lake : 9308 hours (387.8 days)
Removal In Wastewater Treatment:
Total removal: 20.81 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 20.51 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.36 17.1 1000
Water 26.2 360 1000
Soil 72.2 720 1000
Sediment 0.213 3.24e+003 0
Persistence Time: 465 hr