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CAS Num: 000107-74-4

SMILES : OCCC(CCCC(O)(C)C)C

CHEM : 1,7-Octanediol, 3,7-dimethyl-

MOL FOR: C10 H22 O2

MOL WT : 174.29

------------------------------ 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) = 2.54

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 262.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 38.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000552 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0736 (Modified Grain method)

BP (exp database): 265 deg C

Subcooled liquid VP: 0.000738 mm Hg (25 deg C, Mod-Grain method)

: 0.0983 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 393.9

log Kow used: 2.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8673.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.26E-006 atm-m3/mole (1.28E-001 Pa-m3/mole)

Group Method: 1.14E-009 atm-m3/mole (1.16E-004 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: 3.214E-007 atm-m3/mole (3.256E-002 Pa-m3/mole)

VP: 0.000552 mm Hg (source: MPBPVP)

WS: 394 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.54 (KowWin est)

Log Kaw used: -4.288 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.828

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6394

Biowin2 (Non-Linear Model) : 0.4821

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7619 (weeks )

Biowin4 (Primary Survey Model) : 3.5723 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6200

Biowin6 (MITI Non-Linear Model): 0.7317

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3600

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): 0.0984 Pa (0.000738 mm Hg)

Log Koa (Koawin est ): 6.828

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.05E-005

Octanol/air (Koa) model: 1.65E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0011

Mackay model : 0.00243

Octanol/air (Koa) model: 0.000132

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.0414 E-12 cm3/molecule-sec

Half-Life = 0.628 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.532 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00177 (Junge-Pankow, Mackay avg)

0.000132 (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 : 32.15 L/kg (Kow method)

Log Koc: 1.507 (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 v3.00):

Log BCF from regression-based method = 1.346 (BCF = 22.18 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8969 days (HL = 0.1268 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.317 (BCF = 20.74)

Log BAF Arnot-Gobas method (upper trophic) = 1.317 (BAF = 20.74)

log Kow used: 2.54 (estimated)

Volatilization from Water:

Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 614.8 hours (25.62 days)

Half-Life from Model Lake : 6818 hours (284.1 days)

Removal In Wastewater Treatment:

Total removal: 3.28 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.11 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.59 15.1 1000

Water 39.3 360 1000

Soil 59.1 720 1000

Sediment 0.0884 3.24e+003 0

Persistence Time: 384 hr

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