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CAS Number: 9002-91-9
SMILES : CC1OC(OC(OC(O1)C)C)C
CHEM :
MOL FOR: C8 H16 O4
MOL WT : 176.21
------------------------------ 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) = 0.85
Log Kow (Exper. database match) = 0.12
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 221.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000674 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0899 (Modified Grain method)
MP (exp database): 246 deg C
Subcooled liquid VP: 0.168 mm Hg (25 deg C, Mod-Grain method)
: 22.5 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.536e+004
log Kow used: 0.12 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 222 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16300 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.15E-009 atm-m3/mole (7.24E-004 Pa-m3/mole)
Group Method: 3.54E-006 atm-m3/mole (3.58E-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: 3.445E-009 atm-m3/mole (3.491E-004 Pa-m3/mole)
VP: 0.000674 mm Hg (source: MPBPVP)
WS: 4.54E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.12 (exp database)
Log Kaw used: -6.534 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.654
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7258
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7751 (weeks )
Biowin4 (Primary Survey Model) : 3.5545 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2452
Biowin6 (MITI Non-Linear Model): 0.0314
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3534
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): 22.4 Pa (0.168 mm Hg)
Log Koa (Koawin est ): 6.654
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.34E-007
Octanol/air (Koa) model: 1.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.84E-006
Mackay model : 1.07E-005
Octanol/air (Koa) model: 8.85E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.0707 E-12 cm3/molecule-sec
Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.415 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.78E-006 (Junge-Pankow, Mackay avg)
8.85E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 4.257 L/kg (Kow method)
Log Koc: 0.629 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9677 days (HL = 0.1077 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.003 (BCF = 1.007)
Log BAF Arnot-Gobas method (upper trophic) = 0.003 (BAF = 1.007)
log Kow used: 0.12 (expkow database)
Volatilization from Water:
Henry LC: 7.15E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.087E+005 hours (4529 days)
Half-Life from Model Lake : 1.186E+006 hours (4.941E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.132 8.83 1000
Water 31.7 360 1000
Soil 68.1 720 1000
Sediment 0.0714 3.24e+003 0
Persistence Time: 588 hr